Crystallography Open Database

Information card for entry 1519982

1519981 << 1519982 >> 1519983

Preview

Coordinates	1519982.cif
External links	PubChem

Structure parameters

Chemical name	maleic acid and 1,1,3,3-tetramethylbutylamine
Formula	C13 H25 N O4
Calculated formula	C13 H25 N O4
SMILES	C(=O)(/C=C\C(=O)OC)[O-].CC(CC(C)(C)[NH3+])(C)C
Title of publication	1,1,3,3-Tetramethylbutylammonium methylmaleate
Authors of publication	Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	519
a	6.6154 ± 0.0015 Å
b	30.477 ± 0.007 Å
c	15.282 ± 0.003 Å
α	90°
β	90.924 ± 0.002°
γ	90°
Cell volume	3080.7 ± 1.2 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	0.1103
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1073
Weighted residual factors for all reflections included in the refinement	0.1323
Goodness-of-fit parameter for all reflections included in the refinement	0.971
Diffraction radiation wavelength	0.6905 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519982.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.	1519982.cif
137366	2015-05-26	cif/ Adding structures of 1519982 via cif-deposit CGI script.	1519982.cif