Crystallography Open Database

Information card for entry 1520367

1520366 << 1520367 >> 1520368

Preview

Coordinates	1520367.cif

Structure parameters

Formula	C46 H58 Br2 S3
Calculated formula	C46 H58 Br2 S3
SMILES	c12c(c3c(C(c4cc(ccc34)Br)(CCCCCC)CCCCCC)s2)sc2c1sc1c2c2c(C1(CCCCCC)CCCCCC)cc(cc2)Br
Title of publication	C46H58Br2S3
Authors of publication	Coles, Simon J.; Hursthouse, Michael B.; Skabara, Peter J.; Afonina, Irina; Kanibolotsky, Alexander
Journal of publication	Crystal Structure Report Archive
Year of publication	2009
Pages of publication	716
a	11.3163 ± 0.0003 Å
b	11.8126 ± 0.0002 Å
c	33.2617 ± 0.0007 Å
α	90°
β	99.35 ± 0.001°
γ	90°
Cell volume	4387.18 ± 0.17 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0762
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.1138
Weighted residual factors for all reflections included in the refinement	0.1255
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	1520367.cif
138370	2015-06-05	cif/ Adding structures of 1520367 via cif-deposit CGI script.	1520367.cif