Crystallography Open Database

Information card for entry 7213614

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Structure parameters

Formula	C12 H17 N O7 S
Calculated formula	C12 H17 N O7 S
SMILES	S(=O)(=O)([O-])c1cc(cc(c1)C(=O)O)C(=O)O.[NH2+](CC)CC
Title of publication	Synthesis and structural analysis of alkylammonium sulfoisophthalates: cation size and geometry effects on the hydrogen bonded network
Authors of publication	Nowak, Anna M.; Kurc, Teresa; Janczak, Jan; Videnova-Adrabinska, Veneta
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	4
Pages of publication	591
a	12.235 ± 0.002 Å
b	8.073 ± 0.001 Å
c	15.736 ± 0.003 Å
α	90°
β	105.62 ± 0.01°
γ	90°
Cell volume	1496.9 ± 0.4 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
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	0.0521
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0968
Weighted residual factors for all reflections included in the refinement	0.1202
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7213614.cif
180467	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/36.	7213614.cif
105138	2014-03-11	cif/ Adding structures of 7213613, 7213614, 7213615 via cif-deposit CGI script.	7213614.cif