Crystallography Open Database

Information card for entry 1520140

1520139 << 1520140 >> 1520141

Preview

Coordinates	1520140.cif

Structure parameters

Formula	C22 H25 F6 N2 O P
Calculated formula	C22 H25 F6 N2 O P
SMILES	C1(C)(C)/[N+]([C@H](C(=O)N1C)Cc1ccccc1)=C/C=C/c1ccccc1.[P](F)(F)(F)(F)(F)[F-]
Title of publication	C22H25N2OF6P
Authors of publication	Coles, Simon J.; Hursthouse, Michael B.; Tomkinson, N.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	478
a	9.6974 ± 0.0001 Å
b	13.2347 ± 0.0002 Å
c	17.3564 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2227.56 ± 0.05 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0418
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0878
Weighted residual factors for all reflections included in the refinement	0.0911
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1520140.cif
137581	2015-06-01	cif/ Adding structures of 1520140 via cif-deposit CGI script.	1520140.cif