Crystallography Open Database

Information card for entry 7210279

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Structure parameters

Formula	C21 H20 N4 O7 S
Calculated formula	C21 H20 N4 O7 S
SMILES	S(=O)(=O)([O-])c1ccc(O)c(c1)C(=O)[O-].c12c([nH]c[nH+]1)cccc2.c12c([nH]c[nH+]1)cccc2.O
Title of publication	Solid state transformations in stoichiometric hydrogen bonded molecular salts: ionic interconversion and dehydration processes
Authors of publication	Guo, Fang; Zhang, Ming-Qian; Famulari, Antonino; Martí-Rujas, Javier
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	31
Pages of publication	6237
a	9.924 ± 0.008 Å
b	9.781 ± 0.006 Å
c	22.976 ± 0.016 Å
α	90°
β	102.64 ± 0.03°
γ	90°
Cell volume	2176 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0878
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1228
Weighted residual factors for all reflections included in the refinement	0.1574
Goodness-of-fit parameter for all reflections included in the refinement	0.965
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.	7210279.cif
180433	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 7/21/02.	7210279.cif
87585	2013-08-27	cif/ Adding structures of 7210279, 7210280, 7210281 via cif-deposit CGI script.	7210279.cif