Information card for entry 2224073

Structure parameters

• Chemical name: Ethane-1,2-diammonium naphthalene-1,5-disulfonate
• Formula: C12 H16 N2 O6 S2
• Calculated formula: C12 H16 N2 O6 S2
• SMILES: c1(cccc2c(cccc12)S(=O)(=O)[O-])S(=O)(=O)[O-].[NH3+]CC[NH3+]
• Title of publication: Ethane-1,2-diammonium naphthalene-1,5-disulfonate
• Authors of publication: Zhu, Zhi-Biao; Gao, Shan; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2658
• a: 11.188 ± 0.007 Å
• b: 8.23 ± 0.004 Å
• c: 8.492 ± 0.006 Å
• α: 90°
• β: 100.19 ± 0.03°
• γ: 90°
• Cell volume: 769.6 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0332
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes