Crystallography Open Database

Information card for entry 1514805

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Structure parameters

Formula	C60 H69 Fe N4 P4 V
Calculated formula	C60 H69 Fe N4 P4 V
SMILES	[Fe]123([V](N(C(C)C)[P]1(c1ccccc1)c1ccccc1)(N(C(C)C)[P]2(c1ccccc1)c1ccccc1)N(C(C)C)[P]3(c1ccccc1)c1ccccc1)[P](NC(C)C)(c1ccccc1)c1ccccc1
Title of publication	Vanadium–iron complexes featuring metal–metal multiple bonds
Authors of publication	Kuppuswamy, Subramaniam; Powers, Tamara M.; Krogman, Jeremy P.; Bezpalko, Mark W.; Foxman, Bruce M.; Thomas, Christine M.
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	9
Pages of publication	3557
a	13.0944 ± 0.0003 Å
b	14.5742 ± 0.0004 Å
c	28.469 ± 0.0008 Å
α	90°
β	95.9356 ± 0.0014°
γ	90°
Cell volume	5403.9 ± 0.2 Å³
Cell temperature	135 K
Ambient diffraction temperature	135 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0859
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for all reflections	0.1004
Weighted residual factors for significantly intense reflections	0.0915
Weighted residual factors for all reflections included in the refinement	0.1004
Goodness-of-fit parameter for all reflections included in the refinement	0.9637
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1514805.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1514805.cif
110270	2014-04-18	cif/ Adding structures of 1514802, 1514803, 1514804, 1514805, 1514806 via cif-deposit CGI script.	1514805.cif