Information card for entry 7052856

Structure parameters

• Common name: 1,5-bis(benzimidazolonium)pentane bis(dihydrogenophosphate)
• Chemical name: 1,5-bis(benzimidazolonium)pentane bis(dihydrogenophosphate)
• Formula: C19 H26 N4 O8 P2
• Calculated formula: C19 H26 N4 O8 P2
• SMILES: P(=O)(O)(O)[O-].P(=O)([O-])(O)O.[nH]1c2c([nH+]c1CCCCCc1[nH]c3c([nH+]1)cccc3)cccc2
• 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: 9.6451 ± 0.0011 Å
• b: 9.7718 ± 0.0011 Å
• c: 13.576 ± 0.0013 Å
• α: 99.752 ± 0.008°
• β: 98.148 ± 0.008°
• γ: 115.368 ± 0.008°
• Cell volume: 1106 ± 0.2 ų
• Cell temperature: 230 K
• Ambient diffraction temperature: 230 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: 0.055
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for all reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.0573
• Weighted residual factors for all reflections included in the refinement: 0.0613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0613
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No