Crystallography Open Database

Information card for entry 7054212

Preview

Coordinates	7054212.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H13 Cr N O3
Calculated formula	C17 H13 Cr N O3
SMILES	[Cr]12345(C#[O])(C#[O])(C#[O])[c]67[c]5([cH]4[cH]3[cH]2[cH]17)c1c(N6CC)cccc1
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	8.7347 ± 0.0007 Å
b	11.5839 ± 0.0009 Å
c	14.6847 ± 0.0011 Å
α	90°
β	90.829 ± 0.001°
γ	90°
Cell volume	1485.7 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0469
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.1098
Weighted residual factors for all reflections included in the refinement	0.1141
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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.	7054212.cif
114145	2014-05-22	cif/ Adding structures of 7054212, 7054213 via cif-deposit CGI script.	7054212.cif