Information card for entry 2013273

Structure parameters

• Common name: Ammonium 1,5-naphthalenedisulfonate
• Chemical name: bis(ammonium) naphthalene-1,5-disulfonate
• Formula: C10 H14 N2 O6 S2
• Calculated formula: C10 H14 N2 O6 S2
• SMILES: [NH4+].S(=O)(=O)(c1cccc2c(S(=O)(=O)[O-])cccc12)[O-].[NH4+]
• Title of publication: Two bis(ammonium) 1,5-naphthalenedisulfonate salts
• Authors of publication: Sakwa, Samuel; Wheeler, Kraig A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 6
• Pages of publication: o332 - o334
• a: 11.3771 ± 0.0007 Å
• b: 7.3386 ± 0.0004 Å
• c: 7.9974 ± 0.0007 Å
• α: 90°
• β: 103.431 ± 0.006°
• γ: 90°
• Cell volume: 649.46 ± 0.08 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0366
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No