Crystallography Open Database

Information card for entry 1519952

1519951 << 1519952 >> 1519953

Preview

Coordinates	1519952.cif

Structure parameters

Chemical name	1-Butylammonium fumarate
Formula	C8 H15 N O4
Calculated formula	C8 H15 N O4
Title of publication	1-Butylammonium fumarate
Authors of publication	Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	562
a	9.2652 ± 0.0006 Å
b	10.5292 ± 0.001 Å
c	10.5973 ± 0.001 Å
α	105.47 ± 0.05°
β	99.121 ± 0.005°
γ	93.957 ± 0.005°
Cell volume	977 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.141
Residual factor for significantly intense reflections	0.0657
Weighted residual factors for significantly intense reflections	0.1484
Weighted residual factors for all reflections included in the refinement	0.1821
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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.	1519952.cif
137336	2015-05-26	cif/ Adding structures of 1519952 via cif-deposit CGI script.	1519952.cif