Crystallography Open Database

Information card for entry 1514802

Preview

Coordinates	1514802.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H51 N3 P3 V
Calculated formula	C45 H51 N3 P3 V
SMILES	[V]123([P](N1C(C)C)(c1ccccc1)c1ccccc1)([P](N2C(C)C)(c1ccccc1)c1ccccc1)[P](N3C(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	10.0198 ± 0.0003 Å
b	11.1462 ± 0.0003 Å
c	19.6789 ± 0.0005 Å
α	85.018 ± 0.001°
β	79.607 ± 0.002°
γ	74.258 ± 0.001°
Cell volume	2078.99 ± 0.1 Å³
Cell temperature	135 K
Ambient diffraction temperature	135 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	0.0442
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for all reflections	0.0834
Weighted residual factors for significantly intense reflections	0.0754
Weighted residual factors for all reflections included in the refinement	0.0834
Goodness-of-fit parameter for all reflections included in the refinement	0.9947
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1514802.cif
110270	2014-04-18	cif/ Adding structures of 1514802, 1514803, 1514804, 1514805, 1514806 via cif-deposit CGI script.	1514802.cif