Crystallography Open Database

Information card for entry 4338258

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Structure parameters

Formula	C41 H45 B Co N5
Calculated formula	C41 H45 B Co N5
SMILES	[Co]123([n]4c5C(=[N]1CCC[NH]3CCC[N]2=C(c4ccc5)C)C)[N]#CC.c1c(cccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Studies of Cobalt-Mediated Electrocatalytic CO2 Reduction Using a Redox-Active Ligand.
Authors of publication	Lacy, David C.; McCrory, Charles C. L.; Peters, Jonas C.
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	10
Pages of publication	4980 - 4988
a	10.8505 ± 0.0006 Å
b	11.3972 ± 0.0006 Å
c	14.1924 ± 0.0008 Å
α	84.438 ± 0.003°
β	77.625 ± 0.003°
γ	80.132 ± 0.003°
Cell volume	1685.66 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0471
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for all reflections included in the refinement	0.1249
Goodness-of-fit parameter for all reflections included in the refinement	0.934
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4338258.cif
179485	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/82.	4338258.cif
115690	2014-06-05	cif/ Updating files of 4338256, 4338257, 4338258 Original log message: Adding full bibliography for 4338256--4338258.cif.	4338258.cif
112258	2014-04-30	cif/ Adding structures of 4338256, 4338257, 4338258 via cif-deposit CGI script.	4338258.cif