Crystallography Open Database

Information card for entry 1519981

1519980 << 1519981 >> 1519982

Preview

Coordinates	1519981.cif

Structure parameters

Chemical name	Methylmalonic acid and 1,1,3,3-tetramethylbutylamine
Formula	C11 H23 N O4
Calculated formula	C11 H23 N O4
SMILES	C(=O)(C(=O)OC)[O-].CC(CC(C)(C)[NH3+])(C)C
Title of publication	1,1,3,3-Tetramethylbutylammonium methyloxalate
Authors of publication	Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	518
a	11.189 ± 0.007 Å
b	11.208 ± 0.006 Å
c	21.906 ± 0.013 Å
α	84.512 ± 0.007°
β	85.814 ± 0.007°
γ	89.942 ± 0.007°
Cell volume	2727 ± 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	0.1253
Residual factor for significantly intense reflections	0.0988
Weighted residual factors for significantly intense reflections	0.252
Weighted residual factors for all reflections included in the refinement	0.2717
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
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.	1519981.cif
137365	2015-05-26	cif/ Adding structures of 1519981 via cif-deposit CGI script.	1519981.cif