Crystallography Open Database

Information card for entry 1519576

1519575 << 1519576 >> 1519577

Preview

Coordinates	1519576.cif

Structure parameters

Formula	C29 H53 Br N2 O
Calculated formula	C29 H53 Br N2 O
SMILES	CCCCCCCCCCCn1c[n+](c2c1cccc2)CCCCCCCCCCC.[Br-].O
Title of publication	C29H53BrN2O
Authors of publication	Butts, Craig; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2003
Pages of publication	949
a	8.8185 ± 0.0002 Å
b	9.1331 ± 0.0002 Å
c	19.1308 ± 0.0004 Å
α	84.397 ± 0.001°
β	79.078 ± 0.001°
γ	77.729 ± 0.001°
Cell volume	1475.68 ± 0.06 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0558
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1083
Weighted residual factors for all reflections included in the refinement	0.1137
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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	cif/ (antanas@kurmis) Replacing _cod_cif_authors_sg_Hall tag with _cod_original_sg_symbol_Hall tag and _cod_cif_authors_sg_H-M tag with _cod_original_sg_symbol_H-M tag in multiple entries sine the replaced tags are deprecated according to the COD CIF dictionary.	1519576.cif
136182	2015-05-13	cif/ Adding structures of 1519576 via cif-deposit CGI script.	1519576.cif