Crystallography Open Database

Information card for entry 4519476

4519475 << 4519476 >> 4519477

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Structure parameters

Chemical name	5-aminobenzene-1,2,4-triammonium hydrogen disulfate
Formula	C6 H14 N4 O8 S2
Calculated formula	C6 H14 N4 O8 S2
SMILES	[NH3+]c1cc([NH3+])c([NH3+])cc1N.S(=O)(=O)(O)[O-].S(=O)(=O)([O-])[O-]
Title of publication	Strongly Hydrogen-Bonded Networks Formed by Sulfate and Bisulfate Salts of Benzenetetramines
Authors of publication	Johann O. E. Sosoe; Thierry Maris; James D. Wuest
Journal of publication	Crystal Growth and Design
Year of publication	2023
Journal volume	23
Pages of publication	8865 - 8874
a	9.2289 ± 0.0006 Å
b	17.9408 ± 0.0012 Å
c	7.3308 ± 0.0005 Å
α	90°
β	104.825 ± 0.003°
γ	90°
Cell volume	1173.38 ± 0.14 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0302
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0742
Weighted residual factors for all reflections included in the refinement	0.0752
Goodness-of-fit parameter for all reflections included in the refinement	0.999
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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