Information card for entry 2225504

Structure parameters

• Chemical name: Bis(3-ammoniomethylpyridinium) cyclotetraphosphate
• Formula: C12 H20 N4 O12 P4
• Calculated formula: C12 H20 N4 O12 P4
• SMILES: [NH3+]Cc1c[nH+]ccc1.[O-]P1(=O)OP(=O)([O-])OP(=O)([O-])OP(=O)(O1)[O-].c1c(ccc[nH+]1)C[NH3+]
• Title of publication: Bis(3-ammoniomethylpyridinium) cyclotetraphosphate
• Authors of publication: Hemissi, Hanène; Rzaigui, Mohammed; Al-Deyab, Salem S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o779 - o780
• a: 7.849 ± 0.002 Å
• b: 8.384 ± 0.002 Å
• c: 9.448 ± 0.002 Å
• α: 113.24 ± 0.02°
• β: 98.73 ± 0.03°
• γ: 108.76 ± 0.03°
• Cell volume: 512.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0495
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.56083 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes