Information card for entry 2217921

Structure parameters

• Chemical name: Bis(benzimidazolium) naphthalene-1,5-disulfonate trihydrate
• Formula: C24 H26 N4 O9 S2
• Calculated formula: C24 H26 N4 O9 S2
• SMILES: c1[nH]c2c([nH+]1)cccc2.c1cc(S(=O)(=O)[O-])c2cccc(S(=O)(=O)[O-])c2c1.[nH]1c[nH+]c2c1cccc2.O.O.O
• Title of publication: Bis(benzimidazolium) naphthalene-1,5-disulfonate trihydrate
• Authors of publication: Wang, Zi-Liang; Jin, Lin-Yu; Wei, Lin-Heng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o674
• a: 8.372 ± 0.004 Å
• b: 9.889 ± 0.005 Å
• c: 17.044 ± 0.008 Å
• α: 80.914 ± 0.008°
• β: 87.557 ± 0.009°
• γ: 73.641 ± 0.008°
• Cell volume: 1337 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes