Crystallography Open Database

Information card for entry 1520340

1520339 << 1520340 >> 1520341

Preview

Coordinates	1520340.cif

Structure parameters

Formula	C40 H44 Br1.32 Cl0.68 O6 S32
Calculated formula	C40 H44 Br1.32 Cl0.68 O6 S32
Title of publication	C40H44Br1.32Cl0.68O6S32
Authors of publication	Martin, Lee; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2009
Pages of publication	1233
a	32.736 ± 0.002 Å
b	6.6793 ± 0.0005 Å
c	14.7618 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	3227.7 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	54
Hermann-Mauguin space group symbol	P c c a
Hall space group symbol	-P 2a 2ac
Residual factor for all reflections	0.0698
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1041
Weighted residual factors for all reflections included in the refinement	0.1125
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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.	1520340.cif
138341	2015-06-05	cif/ Adding structures of 1520340 via cif-deposit CGI script.	1520340.cif