Crystallography Open Database

Information card for entry 1518817

Preview

Coordinates	1518817.cif
External links	PubChem

Structure parameters

Formula	C27 H63 Cr N3 P3
Calculated formula	C27 H63 Cr N3 P3
SMILES	[Cr](N(P(C(C)C)C(C)C)C(C)C)(N(P(C(C)C)C(C)C)C(C)C)N(P(C(C)C)C(C)C)C(C)C
Title of publication	Synthesis and investigation of the metal-metal interactions in heterobimetallic Cr/Rh and Cr/Ir complexes
Authors of publication	Subramaniam Kuppuswamy; T.R. Cass; Mark W. Bezpalko; Bruce M. Foxman; Christine M. Thomas
Journal of publication	Inorganica Chimica Acta
Year of publication	2015
Journal volume	424
Pages of publication	167 - 172
a	10.9791 ± 0.0002 Å
b	18.4206 ± 0.0004 Å
c	17.388 ± 0.0004 Å
α	90°
β	104.796 ± 0.001°
γ	90°
Cell volume	3399.97 ± 0.13 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0395
Residual factor for significantly intense reflections	0.0287
Weighted residual factors for all reflections	0.0805
Weighted residual factors for significantly intense reflections	0.0698
Weighted residual factors for all reflections included in the refinement	0.0805
Goodness-of-fit parameter for all reflections included in the refinement	0.9887
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.	1518817.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1518817.cif
133770	2015-03-10	cif/ Adding structures of 1518817 via cif-deposit CGI script.	1518817.cif