Crystallography Open Database

Information card for entry 1519501

1519500 << 1519501 >> 1519502

Preview

Coordinates	1519501.cif

Structure parameters

Formula	C33 H25 Br N O2 P
Calculated formula	C33 H25 Br N O2 P
SMILES	[Br-].c1(cc(C)c(c2C(=O)c3ccccc3C(=O)c12)N)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	1-Amino-2-methyl-4-(triphenylphosphonio)anthraquinone bromide
Authors of publication	Khan, S. M.; Hursthouse, Michael B.; Coles, Simon J.; Allen, D. W.
Journal of publication	Crystal Structure Report Archive
Year of publication	2002
Pages of publication	80
a	26.86 ± 0.003 Å
b	10.0338 ± 0.0009 Å
c	22.976 ± 0.003 Å
α	90°
β	124.152 ± 0.011°
γ	90°
Cell volume	5124.4 ± 1.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0726
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1085
Weighted residual factors for all reflections included in the refinement	0.1219
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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.	1519501.cif
136078	2015-05-12	cif/ Adding structures of 1519501 via cif-deposit CGI script.	1519501.cif