Crystallography Open Database

Information card for entry 1519980

1519979 << 1519980 >> 1519981

Preview

Coordinates	1519980.cif

Structure parameters

Chemical name	Succinic Acid and 1,1,3,3-tetramethylbutylamine
Formula	C12 H26 N O4.5
Calculated formula	C12 H26 N O4.5
SMILES	C(=O)(CCC(=O)O)[O-].CC(CC(C)(C)[NH3+])(C)C.O
Title of publication	1,1,3,3-Tetramethlybutylammonium succinate hemihydrate
Authors of publication	Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	517
a	13.558 ± 0.0005 Å
b	9.191 ± 0.0003 Å
c	25.277 ± 0.0009 Å
α	90°
β	105.232 ± 0.002°
γ	90°
Cell volume	3039.15 ± 0.19 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	0.2073
Residual factor for significantly intense reflections	0.1087
Weighted residual factors for significantly intense reflections	0.1563
Weighted residual factors for all reflections included in the refinement	0.1961
Goodness-of-fit parameter for all reflections included in the refinement	1.17
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
188564 (current)	2016-11-18	Fixing a few Z values and formulae	1519980.cif
176428	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.	1519980.cif
137364	2015-05-26	cif/ Adding structures of 1519980 via cif-deposit CGI script.	1519980.cif