Crystallography Open Database

Information card for entry 1519904

1519903 << 1519904 >> 1519905

Preview

Coordinates	1519904.cif

Structure parameters

Chemical name	1,1,3,3-Tetramethylbutylammonium malate
Formula	C12 H25 N O5
Calculated formula	C12 H25 N O5
SMILES	C(=O)([C@H](CC(=O)O)O)[O-].CC(CC(C)(C)[NH3+])(C)C
Title of publication	1,1,3,3-Tetramethylbutylammonium malate
Authors of publication	Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	560
a	6.1782 ± 0.0003 Å
b	7.5786 ± 0.0003 Å
c	8.0969 ± 0.0003 Å
α	100.526 ± 0.002°
β	91.585 ± 0.002°
γ	107.06 ± 0.002°
Cell volume	355 ± 0.03 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0407
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0813
Weighted residual factors for all reflections included in the refinement	0.0836
Goodness-of-fit parameter for all reflections included in the refinement	1.101
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.	1519904.cif
137237	2015-05-22	cif/ Adding structures of 1519904 via cif-deposit CGI script.	1519904.cif