Crystallography Open Database

Information card for entry 7112169

Preview

Coordinates	7112169.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H102 B2 Co3 F8 O18
Calculated formula	C54 H102 B2 Co3 F8 O18
SMILES	[B](F)(F)(F)[F-].CC1C(C)(C)[O]2[Co]34567([O]8C(C(C)=[O][Co]9248([O]=1)[O]=C(C)C([O]39)(C)C)(C)C)[O]1C(C(C)=[O][Co]2371([O]=C(C)C(C)([O]52)C)[O]=C(C)C([O]63)(C)C)(C)C.O1CCCC1.C1CCCO1.C1CCOC1.[B](F)(F)(F)[F-].O1CCCC1.C1CCCO1.C1CCOC1
Title of publication	Molecular cobalt electrocatalyst for proton reduction at low overpotential
Authors of publication	Hyun S. Ahn; Timothy C. Davenport; T. Don Tilley
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	3834
a	9.938 ± 0.002 Å
b	12.36 ± 0.003 Å
c	15.263 ± 0.004 Å
α	102.448 ± 0.004°
β	98.325 ± 0.004°
γ	105.752 ± 0.004°
Cell volume	1720.3 ± 0.7 Å³
Cell temperature	138 ± 2 K
Ambient diffraction temperature	138 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1107
Residual factor for significantly intense reflections	0.0656
Weighted residual factors for significantly intense reflections	0.1548
Weighted residual factors for all reflections included in the refinement	0.1825
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7112169.cif
180235	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/21.	7112169.cif
107482	2014-03-19	cif/ Adding structures of 7112169 via cif-deposit CGI script.	7112169.cif