Crystallography Open Database

Information card for entry 1519978

1519977 << 1519978 >> 1519979

Preview

Coordinates	1519978.cif

Structure parameters

Chemical name	Fumaric acid & 1,1,3,3-tetramethylbutylamine
Formula	C20 H42 N2 O4
Calculated formula	C20 H42 N2 O4
SMILES	[O-]C(=O)/C=C/C(=O)[O-].[NH3+]C(CC(C)(C)C)(C)C.[NH3+]C(CC(C)(C)C)(C)C
Title of publication	1,1,3,3-Tetramethylbutylammonium hemifumarate
Authors of publication	Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	502
a	11.569 ± 0.01 Å
b	6.307 ± 0.005 Å
c	16.676 ± 0.013 Å
α	90°
β	101.54 ± 0.05°
γ	90°
Cell volume	1192.2 ± 1.7 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.4101
Residual factor for significantly intense reflections	0.1926
Weighted residual factors for significantly intense reflections	0.3174
Weighted residual factors for all reflections included in the refinement	0.4242
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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.	1519978.cif
137362	2015-05-26	cif/ Adding structures of 1519978 via cif-deposit CGI script.	1519978.cif