Crystallography Open Database

Information card for entry 1519960

1519959 << 1519960 >> 1519961

Preview

Coordinates	1519960.cif

Structure parameters

Chemical name	adipic acid & hexamethyleneimine
Formula	C12 H23 N O4
Calculated formula	C12 H23 N O4
SMILES	C(=O)(CCCCC(=O)[O-])O.C1CCCCC[NH2+]1
Title of publication	Hexamethyleneiminium adipate
Authors of publication	Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	556
a	13.8261 ± 0.001 Å
b	11.0607 ± 0.001 Å
c	9.6798 ± 0.0009 Å
α	90°
β	115.478 ± 0.007°
γ	90°
Cell volume	1336.3 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0541
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.0932
Weighted residual factors for all reflections included in the refinement	0.0993
Goodness-of-fit parameter for all reflections included in the refinement	1.108
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	cif/ (antanas@kurmis) Replacing _cod_cif_authors_sg_Hall tag with _cod_original_sg_symbol_Hall tag and _cod_cif_authors_sg_H-M tag with _cod_original_sg_symbol_H-M tag in multiple entries sine the replaced tags are deprecated according to the COD CIF dictionary.	1519960.cif
137344	2015-05-26	cif/ Adding structures of 1519960 via cif-deposit CGI script.	1519960.cif