Information card for entry 8102315

Structure parameters

• Formula: C6 H14 N2 O9 S
• Calculated formula: C6 H14 N2 O9 S
• SMILES: S(=O)(=O)([O-])[O-].c1(O)c([NH3+])c(O)c([NH3+])c(O)c1.O.O
• Title of publication: Crystal structure of 2,4,6-trihydroxy-1,3-benzenediaminium sulfate dihydrate, [C6H10N2O3][SO4] · 2H2O
• Authors of publication: Anton Zaschka; Daphne Taylor; Gregory Choppin; Christian Neis; Kaspar Hegetschweiler
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2008
• Journal volume: 223
• Journal issue: 4
• Pages of publication: 371
• a: 9.7758 ± 0.0006 Å
• b: 6.6101 ± 0.0004 Å
• c: 16.9378 ± 0.0009 Å
• α: 90°
• β: 96.121 ± 0.003°
• γ: 90°
• Cell volume: 1088.26 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No