Crystallography Open Database

Information card for entry 7225853

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Structure parameters

Formula	C22 H30 N2 O8
Calculated formula	C22 H30 N2 O8
SMILES	OC(=O)CCC(=O)O.[NH3+]c1cc(ccc1)C.[O-]C(=O)CCC(=O)[O-].[NH3+]c1cc(ccc1)C
Title of publication	Anion assisted supramolecular self-assemblies of succinate and malate adducts: Crystal structure and Theoretical modelling
Authors of publication	RUBALINGAM, PADMAVATHY; N, Karthikeyan; Duraisamy, Sathya; R, Jagan; R., Mohan Kumar; Kandasamy, Sivakumar
Journal of publication	RSC Adv.
Year of publication	2016
a	9.3856 ± 0.0004 Å
b	11.0691 ± 0.0006 Å
c	21.5537 ± 0.001 Å
α	90°
β	92.617 ± 0.003°
γ	90°
Cell volume	2236.88 ± 0.19 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0625
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1401
Weighted residual factors for all reflections included in the refinement	0.1485
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7225853.cif
184278	2016-07-07	cif/ Adding structures of 7225852, 7225853, 7225854, 7225855 via cif-deposit CGI script.	7225853.cif