Information card for entry 2206791

Structure parameters

• Common name: C12 H36 N4 O12 P4 , 2H2O
• Chemical name: Bis(1,6-hexanediaminium) cyclotetraphosphate dihydrate
• Formula: C12 H40 N4 O14 P4
• Calculated formula: C12 H40 N4 O14 P4
• SMILES: P1(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O1.[NH3+]CCCCCC[NH3+].[NH3+]CCCCCC[NH3+].O.O
• Title of publication: Bis(1,6-hexanediaminium) cyclotetraphosphate dihydrate
• Authors of publication: Soumhi, El Hassane; Saadoune, Ismael; Nahouane, Rachid; Driss, Ahmed
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o2847 - o2849
• a: 9.676 ± 0.003 Å
• b: 19.118 ± 0.006 Å
• c: 13.882 ± 0.003 Å
• α: 90°
• β: 95.9 ± 0.02°
• γ: 90°
• Cell volume: 2554.4 ± 1.3 ų
• Cell temperature: 546 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes