Crystallography Open Database

Information card for entry 4071751

Preview

Coordinates	4071751.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H53 Cl6 Cr2 N3 O6 P4
Calculated formula	C54 H53 Cl6 Cr2 N3 O6 P4
SMILES	[Cr]12([NH2]C(P(=[O]1)(c1ccccc1)c1ccccc1)(P(=[O]2)(c1ccccc1)c1ccccc1)C)(Cl)(Cl)Cl.N#CC.O
Title of publication	Unusual Ligand Transformation Mediated by Chromium(III): Hydrolytic Disintegration of a [PNP] Hybrid Ligand with CH3CN Insertion
Authors of publication	Teo, Shihui; Weng, Zhiqiang; Hor, T. S. Andy
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	16
Pages of publication	4188
a	20.8878 ± 0.0015 Å
b	18.7658 ± 0.0014 Å
c	15.4625 ± 0.001 Å
α	90°
β	110.622 ± 0.002°
γ	90°
Cell volume	5672.6 ± 0.7 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1626
Residual factor for significantly intense reflections	0.1034
Weighted residual factors for significantly intense reflections	0.2122
Weighted residual factors for all reflections included in the refinement	0.2383
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
178606 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/17.	4071751.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4071751.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071751.cif
44011	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4071751 via cif-deposit CGI script.	4071751.cif