Crystallography Open Database

Information card for entry 1519580

1519579 << 1519580 >> 1519581

Preview

Coordinates	1519580.cif

Structure parameters

Formula	C19 H33 Br N2 O
Calculated formula	C19 H33 Br N2 O
SMILES	[Br-].n1(CCCCCC)c[n+](c2c1cccc2)CCCCCC.O
Title of publication	C19H33BrN2O
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	963
a	8.8931 ± 0.0003 Å
b	9.0266 ± 0.0002 Å
c	13.6881 ± 0.0006 Å
α	72.225 ± 0.002°
β	77.234 ± 0.002°
γ	77.122 ± 0.002°
Cell volume	1006.1 ± 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	0.0563
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.087
Weighted residual factors for all reflections included in the refinement	0.0935
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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.	1519580.cif
136186	2015-05-13	cif/ Adding structures of 1519580 via cif-deposit CGI script.	1519580.cif