Information card for entry 7107652

Structure parameters

• Formula: C6 H13 N2 O5.5 S
• Calculated formula: C6 H13 N2 O5.5 S
• SMILES: S(=O)(=O)([O-])[O-].[NH3+]c1c([NH3+])cccc1.O.O
• Title of publication: Anisotropy of proton transport in an organic‒inorganic compound [(C6H10N2)2(SO4)2·3H2O]n (C6H10N2 = phenylenediammonium dication)
• Authors of publication: Xu, Hao-Ran; Zhang, Qian-Chong; Zhao, Hai-Xia; Long, La-Sheng; Huang, Rong-Bin; Zheng, Lan-Sun
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2012
• Journal volume: 48
• Journal issue: 40
• Pages of publication: 4875 - 4877
• a: 27.0203 ± 0.0014 Å
• b: 9.5708 ± 0.0005 Å
• c: 7.537 ± 0.0004 Å
• α: 90°
• β: 93.11 ± 0.005°
• γ: 90°
• Cell volume: 1946.24 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0801
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1509
• Weighted residual factors for all reflections included in the refinement: 0.1571
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No