Crystallography Open Database

Information card for entry 1513865

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Structure parameters

Formula	C45 H51 Cr N3 P3
Calculated formula	C45 H51 Cr N3 P3
SMILES	[Cr](N(P(c1ccccc1)c1ccccc1)C(C)C)(N(P(c1ccccc1)c1ccccc1)C(C)C)N(P(c1ccccc1)c1ccccc1)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	13.0611 ± 0.0005 Å
b	16.5349 ± 0.0007 Å
c	22.6345 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	4888.2 ± 0.3 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0513
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for all reflections	0.0874
Weighted residual factors for significantly intense reflections	0.0841
Weighted residual factors for all reflections included in the refinement	0.0874
Goodness-of-fit parameter for all reflections included in the refinement	0.9617
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.	1513865.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1513865.cif
107094	2014-03-17	cif/ Adding structures of 1513865, 1513866, 1513867, 1513868, 1513869, 1513870 via cif-deposit CGI script.	1513865.cif