Co(L4)2(ClO4)2
PubChem CID
168344861
Structure
Molecular Formula
Synonyms
Co(L4)2(ClO4)2
Molecular Weight
994.7 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Parent Compound
Component Compounds
Dates
- Create:2023-06-28
- Modify:2024-12-06
Chemical Structure Depiction
3D Conformer of Parent
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
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+))
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)
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)
JAWLUOVTEGMJDL-UHFFFAOYSA-L
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
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)
C40H48Cl2CoN8O14
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Property Value
Reference
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)
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Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- Crystallography Open Database (COD)LICENSEAll 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/
- PubChem
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