Information card for entry 7052857

Structure parameters

• Common name: 1,2-bis(benzimidazolonium)ethane sulphate trihydrate
• Chemical name: 1,2-bis(benzimidazolonium)ethane sulphate trihydrate
• Formula: C34 H48 N8 O14 S2
• Calculated formula: C34 H48 N8 O14 S2
• Title of publication: Unusual solidification and phosphate binding to benzimidazole cations in the presence of water
• Authors of publication: Clifford, Sarah E.; Runowski, Marcin; Parthasarathy, Nalini; Besnard, Céline; Melich, Xavier; Williams, Alan F.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2012
• Journal volume: 36
• Journal issue: 3
• Pages of publication: 823
• a: 6.9865 ± 0.0008 Å
• b: 17.368 ± 0.001 Å
• c: 15.847 ± 0.001 Å
• α: 90°
• β: 94.68 ± 0.03°
• γ: 90°
• Cell volume: 1916.5 ± 0.3 ų
• Cell temperature: 220 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for all reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.053
• Weighted residual factors for all reflections included in the refinement: 0.0536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.702
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No