Crystallography Open Database

Information card for entry 2019166

2019165 << 2019166 >> 2019167

Preview

Coordinates	2019166.cif
Original IUCr paper	HTML

Structure parameters

Common name	isonipecotamide adipate dihydrate
Chemical name	Bis(4-carbamoylpiperidinium) butane-1,4-dicarboxylate dihydrate
Formula	C18 H38 N4 O8
Calculated formula	C18 H38 N4 O8
SMILES	C(=O)(CCCCC(=O)[O-])[O-].O.C(=O)(N)C1CC[NH2+]CC1.C1CC(CC[NH2+]1)C(=O)N.O
Title of publication	Three-dimensional hydrogen-bonded structures in the hydrated proton-transfer salts of isonipecotamide with the dicarboxylic oxalic and adipic acid homologues
Authors of publication	Smith, Graham; Wermuth, Urs D.
Journal of publication	Acta Crystallographica Section C
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	1192 - 1195
a	5.8454 ± 0.0004 Å
b	7.7696 ± 0.0005 Å
c	13.0987 ± 0.0007 Å
α	75.336 ± 0.005°
β	81.763 ± 0.005°
γ	78.448 ± 0.005°
Cell volume	561.16 ± 0.06 Å³
Cell temperature	200 ± 1 K
Ambient diffraction temperature	200 ± 1 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	0.0515
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.0829
Weighted residual factors for all reflections included in the refinement	0.0876
Goodness-of-fit parameter for all reflections included in the refinement	0.979
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
176760 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2019166.cif
89542	2013-11-06	cif/ Adding structures of 2019165, 2019166 via cif-deposit CGI script.	2019166.cif