Crystallography Open Database

Information card for entry 1514804

Preview

Coordinates	1514804.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H60 Fe N3 P4 V
Calculated formula	C48 H60 Fe N3 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](C)(C)C
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	16.3841 ± 0.0005 Å
b	16.3841 ± 0.0005 Å
c	22.8729 ± 0.0009 Å
α	90°
β	90°
γ	120°
Cell volume	5317.4 ± 0.3 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	6
Space group number	165
Hermann-Mauguin space group symbol	P -3 c 1
Hall space group symbol	-P 3 2"c
Residual factor for all reflections	0.0446
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for all reflections	0.0993
Weighted residual factors for significantly intense reflections	0.0871
Weighted residual factors for all reflections included in the refinement	0.0993
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
176435 (current)	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.	1514804.cif
110270	2014-04-18	cif/ Adding structures of 1514802, 1514803, 1514804, 1514805, 1514806 via cif-deposit CGI script.	1514804.cif