Information card for entry 2013274

Structure parameters

• Common name: N-hydroxymethylhexamethylenetetraaminium 1,5-naphthalenedisulfonate
• Chemical name: bis[1-(hydroxymethyl)-3,5,7-triaza-1-azoniatricyclo[3.3.1.1^3,7^]decane] 1,5-naphthalenedisulfonate
• Formula: C24 H36 N8 O8 S2
• Calculated formula: C24 H36 N8 O8 S2
• SMILES: c1(cccc2c(cccc12)S(=O)(=O)[O-])S(=O)(=O)[O-].C1N2CN3CN(C[N+]1(C3)CO)C2.C1N2CN3CN(C[N+]1(C3)CO)C2
• 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: 6.0625 ± 0.0004 Å
• b: 19.282 ± 0.001 Å
• c: 11.6207 ± 0.0007 Å
• α: 90°
• β: 96.72 ± 0.04°
• γ: 90°
• Cell volume: 1349.09 ± 0.18 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: 0.0465
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No