Information card for entry 2235450

Structure parameters

• Chemical name: Bis(3-azoniapentane-1,5-diaminium) cyclohexaphosphate dihydrate
• Formula: C8 H36 N6 O20 P6
• Calculated formula: C8 H36 N6 O20 P6
• SMILES: [NH3+]CC[NH2+]CC[NH3+].O=P1([O-])OP(=O)(OP(=O)(OP(=O)([O-])OP(=O)(OP(=O)(O1)[O-])[O-])[O-])[O-].O.C(C[NH2+]CC[NH3+])[NH3+].O
• Title of publication: Bis(3-azoniapentane-1,5-diaminium) cyclohexaphosphate dihydrate: a monoclinic polymorph
• Authors of publication: Khedhiri, Lamia; Akriche, Samah; Al-Deyab, Salem S.; Rzaigui, Mohamed
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2038 - o2039
• a: 10.033 ± 0.004 Å
• b: 16.597 ± 0.002 Å
• c: 8.007 ± 0.003 Å
• α: 90°
• β: 105.07 ± 0.02°
• γ: 90°
• Cell volume: 1287.5 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 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: 0.0457
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.56087 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes