Crystallography Open Database

Information card for entry 4503843

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Structure parameters

Formula	C20 H39 N O4
Calculated formula	C20 H39 N O4
SMILES	[NH3+]CCCCCCCCCCCCCC.[O-]C(=O)C1(C(=O)O)CCC1
Title of publication	Structures and Gelation Properties of a Series of Salts Derived from an Alicyclic Dicarboxylic Acid and n-Alkyl Primary Amines
Authors of publication	Ballabh, Amar; Adalder, Tapas Kumar; Dastidar, Parthasarathi
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	11
Pages of publication	4144
a	5.6014 ± 0.0005 Å
b	40.221 ± 0.004 Å
c	9.8697 ± 0.0009 Å
α	90°
β	95.972 ± 0.002°
γ	90°
Cell volume	2211.5 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0667
Residual factor for significantly intense reflections	0.0582
Weighted residual factors for significantly intense reflections	0.1465
Weighted residual factors for all reflections included in the refinement	0.152
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4503843.cif
179573	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/38.	4503843.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4503843.cif
41813	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503843 via cif-deposit CGI script.	4503843.cif