Crystallography Open Database

Information card for entry 8103375

Preview

Coordinates	8103375.cif

Structure parameters

Chemical name	1-(2-methoxylphenyl)-2- (1,2-dimethyl-3-indolyl)-3,3,4,4,5,5-hexafluoro- cyclopent-1-ene
Formula	C22 H17 F6 N O
Calculated formula	C22 H17 F6 N O
SMILES	FC1(F)C(=C(C(F)(F)C1(F)F)c1ccccc1OC)c1c2ccccc2n(c1C)C
Title of publication	Crystal structure of 1-(2-methoxyphenyl)-2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluoro- cyclopent-1-ene, C22H17F6NO
Authors of publication	Weijun Liu; Congbin Fan; Seik Weng Ng
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2012
Journal volume	227
Journal issue	2
Pages of publication	263
a	8.9012 ± 0.0007 Å
b	10.8414 ± 0.0009 Å
c	11.8312 ± 0.001 Å
α	92.029 ± 0.001°
β	111.222 ± 0.001°
γ	109.585 ± 0.001°
Cell volume	986.63 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0773
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.1573
Weighted residual factors for all reflections included in the refinement	0.1825
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
176728 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8103375.cif
62136	2012-07-07	cif/ Adding structures of 8103375 via cif-deposit CGI script.	8103375.cif