Crystallography Open Database

Information card for entry 7054213

Preview

Coordinates	7054213.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H30 Cl2 Cr N O2 P
Calculated formula	C35 H30 Cl2 Cr N O2 P
SMILES	[Cr]12345([P](c6ccccc6)(c6ccccc6)c6ccccc6)(C#[O])(C#[O])[c]67[c]1(N(c1ccccc61)CC)[cH]2[cH]3[cH]4[cH]57.ClCCl
Title of publication	Syntheses and third-order NLO properties of ?6 complexes of N-ethylcarbazole with Cr(CO)3 and Cr(CO)2PPh3 moieties
Authors of publication	Che, Yanchao; Tian, Xiaohui; Chen, Hui; Tang, Zhenyu; Lin, Jiaping
Journal of publication	New Journal of Chemistry
Year of publication	2006
Journal volume	30
Journal issue	6
Pages of publication	883
a	10.0091 ± 0.0009 Å
b	10.7369 ± 0.001 Å
c	14.6282 ± 0.0014 Å
α	90.88 ± 0.002°
β	90.925 ± 0.002°
γ	101.742 ± 0.002°
Cell volume	1538.7 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0851
Residual factor for significantly intense reflections	0.0699
Weighted residual factors for significantly intense reflections	0.2109
Weighted residual factors for all reflections included in the refinement	0.2249
Goodness-of-fit parameter for all reflections included in the refinement	1.112
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
180096 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/42.	7054213.cif
114145	2014-05-22	cif/ Adding structures of 7054212, 7054213 via cif-deposit CGI script.	7054213.cif