Crystallography Open Database

Information card for entry 7243337

Preview

Coordinates	7243337.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H14 N2 O6 S2
Calculated formula	C12 H14 N2 O6 S2
SMILES	c1(ccc(cc1)[NH3+])S(=O)(=O)c1ccc(cc1)[NH3+].O=S(=O)([O-])[O-]
Title of publication	Physico-chemical study of new supramolecular-architectured hybrid organic–inorganic sulfates incorporating diammoniumdiphenylsulfone cations
Authors of publication	Bouguerra, Manel; Mahroug, Adel; Wróbel, Agata; Trzybiński, Damian; Woźniak, Krzysztof; Belhouchet, Mohamed
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	42
Pages of publication	26368 - 26378
a	10.6218 ± 0.0004 Å
b	9.6697 ± 0.0004 Å
c	14.1442 ± 0.0005 Å
α	90°
β	106.322 ± 0.004°
γ	90°
Cell volume	1394.2 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0365
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0881
Weighted residual factors for all reflections included in the refinement	0.0919
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
294326 (current)	2024-09-02	cif/7: Fixing some Z values and formulae	7243337.cif
267910	2021-08-03	cif/ Adding structures of 7243336, 7243337 via cif-deposit CGI script.	7243337.cif