Crystallography Open Database

Information card for entry 1519880

1519879 << 1519880 >> 1519881

Preview

Coordinates	1519880.cif

Structure parameters

Formula	C27 H36 B Cl F2 N2
Calculated formula	C27 H36 B Cl F2 N2
Title of publication	C27H36BClF2N2
Authors of publication	Aldridge, Simon; Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	618
a	12.4636 ± 0.0008 Å
b	7.3364 ± 0.0008 Å
c	15.1611 ± 0.0016 Å
α	90°
β	91.529 ± 0.006°
γ	90°
Cell volume	1385.8 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.3297
Residual factor for significantly intense reflections	0.1746
Weighted residual factors for significantly intense reflections	0.2436
Weighted residual factors for all reflections included in the refinement	0.3107
Goodness-of-fit parameter for all reflections included in the refinement	1.124
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1519880.cif
137213	2015-05-22	cif/ Adding structures of 1519880 via cif-deposit CGI script.	1519880.cif