Crystallography Open Database

Information card for entry 1519979

1519978 << 1519979 >> 1519980

Preview

Coordinates	1519979.cif

Structure parameters

Chemical name	adipic acid & 1,1,3,3-tetramethylbutylamine
Formula	C14 H29 N O4
Calculated formula	C14 H29 N O4
Title of publication	1,1,3,3-Tetramethylbutylammonium hemiadipate hemiadipic acid
Authors of publication	Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	510
a	11.8885 ± 0.0005 Å
b	6.2179 ± 0.0003 Å
c	21.9459 ± 0.0009 Å
α	90°
β	104.852 ± 0.002°
γ	90°
Cell volume	1568.08 ± 0.12 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	0.1189
Residual factor for significantly intense reflections	0.0791
Weighted residual factors for significantly intense reflections	0.1339
Weighted residual factors for all reflections included in the refinement	0.1536
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.	1519979.cif
137363	2015-05-26	cif/ Adding structures of 1519979 via cif-deposit CGI script.	1519979.cif