Crystallography Open Database

Information card for entry 1520168

1520167 << 1520168 >> 1520169

Preview

Coordinates	1520168.cif

Structure parameters

Chemical name	Glutaric acid & 1,1,3,3-tetramethylbutylamine
Formula	C47 H100 N4 O12
Calculated formula	C47 H100 N4 O12
Title of publication	Di-1,1,3,3-tetramethylbutylammonium glutarate hemiglutaric acid
Authors of publication	Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	524
a	23.089 ± 0.007 Å
b	6.403 ± 0.002 Å
c	18.496 ± 0.006 Å
α	90°
β	94.025 ± 0.003°
γ	90°
Cell volume	2727.7 ± 1.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0581
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1268
Weighted residual factors for all reflections included in the refinement	0.1331
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.6911 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.	1520168.cif
137614	2015-06-01	cif/ Adding structures of 1520168 via cif-deposit CGI script.	1520168.cif