Crystallography Open Database

Information card for entry 1513868

Preview

Coordinates	1513868.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H60 Cr Fe N3 P4
Calculated formula	C48 H60 Cr Fe N3 P4
SMILES	[Fe]123([Cr](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	A series of C3-symmetric heterobimetallic Cr‒M (M = Fe, Co and Cu) complexes
Authors of publication	Kuppuswamy, Subramaniam; Bezpalko, Mark W.; Powers, Tamara M.; Wilding, Matthew J. T.; Brozek, Carl K.; Foxman, Bruce M.; Thomas, Christine M.
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	4
Pages of publication	1617
a	16.2739 ± 0.0003 Å
b	16.2739 ± 0.0003 Å
c	23.1328 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	5305.69 ± 0.18 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	0.0514
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for all reflections	0.0985
Weighted residual factors for significantly intense reflections	0.0852
Weighted residual factors for all reflections included in the refinement	0.0985
Goodness-of-fit parameter for all reflections included in the refinement	0.9917
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.	1513868.cif
107094	2014-03-17	cif/ Adding structures of 1513865, 1513866, 1513867, 1513868, 1513869, 1513870 via cif-deposit CGI script.	1513868.cif