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Co(L4)2(ClO4)2

PubChem CID
168344861
Structure
Co(L4)2(ClO4)2_small.png
Co(L4)2(ClO4)2_3D_Structure.png
Co(L4)2(ClO4)2__Crystal_Structure.png
Molecular Formula
Synonyms
Co(L4)2(ClO4)2
Molecular Weight
994.7 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2023-06-28
  • Modify:
    2024-12-06

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Co(L4)2(ClO4)2.png

1.2 3D Conformer

3D Conformer of Parent

1.3 Crystal Structures

COD Number
Associated Article
Ding, Zhong-Yu; Meng, Yin-Shan; Xiao, Yi; Zhang, Yi-Quan; Zhu, Yuan-Yuan; Gao, Song. Probing the influence of molecular symmetry on the magnetic anisotropy of octahedral cobalt(ii) complexes. Inorganic Chemistry Frontiers 2017;4(11):1909-. DOI: 10.1039/C7QI00547D
Crystal Structure Depiction
Crystal Structure Depiction
Hermann-Mauguin space group symbol
F d d 2
Hall space group symbol
F 2 -2d
Space group number
43
a
25.736 Å
b
75.453 Å
c
9.3523 Å
α
90 °
β
90 °
γ
90 °
Z
16
Z'
1
Residual factor
0.0878
Component
1 x CC1(C)COC2=[N]1[Co+2]134([N]5=C(C6=[N]4C(C)(C)CO6)C=C(C=C25)c2ccncc2)[N]2=C(C4=[N]3C(C)(C)CO4)C=C(C=C2C2=[N]1C(C)(C)CO2)c1ccncc1
Component
2 x O (Water)
Component
2 x [O-][Cl](=O)(=O)=O (Perchlorate)
Component
2 x CC1(C)COC(=N1)c1nc(cc(c1)c1ccncc1)C1=NC(CO1)(C)C (CID 168344862)
Component
1 x [Co+2] (Cobalt(2+))

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

cobalt(2+);2-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-4-pyridin-4-ylpyridin-2-yl]-4,4-dimethyl-5H-1,3-oxazole;diperchlorate;dihydrate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/2C20H22N4O2.2ClHO4.Co.2H2O/c2*1-19(2)11-25-17(23-19)15-9-14(13-5-7-21-8-6-13)10-16(22-15)18-24-20(3,4)12-26-18;2*2-1(3,4)5;;;/h2*5-10H,11-12H2,1-4H3;2*(H,2,3,4,5);;2*1H2/q;;;;+2;;/p-2
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

JAWLUOVTEGMJDL-UHFFFAOYSA-L
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CC1(COC(=N1)C2=CC(=CC(=N2)C3=NC(CO3)(C)C)C4=CC=NC=C4)C.CC1(COC(=N1)C2=CC(=CC(=N2)C3=NC(CO3)(C)C)C4=CC=NC=C4)C.O.O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[Co+2]
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C40H48Cl2CoN8O14
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
994.7 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
22
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
993.199897 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
993.199897 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
289Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
65
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1310
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
7
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Information Sources

  1. Crystallography Open Database (COD)
    LICENSE
    All data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.
    https://creativecommons.org/publicdomain/zero/1.0/
  2. PubChem
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