Crystallography Open Database

Information card for entry 1513866

Preview

Coordinates	1513866.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H51 Cr Fe I N3 P3
Calculated formula	C45 H51 Cr Fe I N3 P3
SMILES	I[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
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	20.6666 ± 0.0003 Å
b	20.6666 ± 0.0003 Å
c	20.6666 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	8826.9 ± 0.2 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	7
Space group number	205
Hermann-Mauguin space group symbol	P a -3
Hall space group symbol	-P 2ac 2ab 3
Residual factor for all reflections	0.0682
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for all reflections	0.0798
Weighted residual factors for significantly intense reflections	0.0702
Weighted residual factors for all reflections included in the refinement	0.0798
Goodness-of-fit parameter for all reflections included in the refinement	1
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.	1513866.cif
107094	2014-03-17	cif/ Adding structures of 1513865, 1513866, 1513867, 1513868, 1513869, 1513870 via cif-deposit CGI script.	1513866.cif