Information card for entry 2233083

Structure parameters

• Chemical name: Bis(trimethylammonium) naphthalene-1,5-disulfonate
• Formula: C16 H26 N2 O6 S2
• Calculated formula: C16 H26 N2 O6 S2
• SMILES: C[NH+](C)C.c1c(c2cccc(c2cc1)S(=O)(=O)[O-])S(=O)(=O)[O-].C[NH+](C)C
• Title of publication: Bis(trimethylammonium) naphthalene-1,5-disulfonate
• Authors of publication: Jin, Yu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o90
• a: 8.3428 ± 0.0017 Å
• b: 10.502 ± 0.002 Å
• c: 11.742 ± 0.002 Å
• α: 90°
• β: 105.81 ± 0.03°
• γ: 90°
• Cell volume: 989.9 ± 0.4 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: 0.0464
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes