Crystallography Open Database

Information card for entry 1519993

1519992 << 1519993 >> 1519994

Preview

Coordinates	1519993.cif
External links	PubChem

Structure parameters

Chemical name	Pimelic acid & 1,1,3,3-tetramethylbutylamine
Formula	C15 H31 N O4
Calculated formula	C15 H31 N O4
SMILES	C(=O)(CCCCCC(=O)[O-])O.CC(CC(C)(C)[NH3+])(C)C
Title of publication	1,1,3,3-Tetramethylbutylammonium pimelate
Authors of publication	Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	508
a	11.5504 ± 0.0007 Å
b	22.2264 ± 0.001 Å
c	6.6309 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1702.31 ± 0.16 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0883
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for significantly intense reflections	0.1191
Weighted residual factors for all reflections included in the refinement	0.1345
Goodness-of-fit parameter for all reflections included in the refinement	1.111
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
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.	1519993.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.	1519993.cif
137377	2015-05-26	cif/ Adding structures of 1519993 via cif-deposit CGI script.	1519993.cif