Crystallography Open Database

Information card for entry 2311486

Preview

Coordinates	2311486.cif
Original IUCr paper	HTML

Structure parameters

Common name	bis(4-4'-diammonio-diphenyl)sulfone tetra(nitrate) monohydrate
Chemical name	Bis[bis(4-azaniumylphenyl) sulfone] tetranitrate monohydrate
Formula	C12 H15 N8 O8.5 S
Calculated formula	C12 H15 N4 O8.5 S
SMILES	S(=O)(=O)(c1ccc([NH3+])cc1)c1ccc([NH3+])cc1.O=N(=O)[O-].O=N(=O)[O-].O
Title of publication	Crystal structure of bis[bis(4-azaniumylphenyl) sulfone] tetranitrate monohydrate.
Authors of publication	Benahsene, Amani Hind; Bendjeddou, Lamia; Merazig, Hocine
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 11
Pages of publication	1721 - 1725
a	9.366 ± 0.005 Å
b	15.203 ± 0.005 Å
c	23.07 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	3285 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1241
Residual factor for significantly intense reflections	0.0632
Weighted residual factors for significantly intense reflections	0.1613
Weighted residual factors for all reflections included in the refinement	0.2008
Goodness-of-fit parameter for all reflections included in the refinement	0.979
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
279947 (current)	2022-12-20	/cif/2: Fixing some Z values and formulae	2311486.cif
245922	2019-12-25	cif/ Adding structures of 2311486 via cif-deposit CGI script.	2311486.cif