Information card for entry 2224648

Structure parameters

• Chemical name: Tetrakis(3,5-xylidinium) dihydrogen cyclohexaphosphate dihydrate
• Formula: C32 H54 N4 O20 P6
• Calculated formula: C32 H54 N4 O20 P6
• SMILES: c1(cc(cc(c1)C)C)[NH3+].c1([NH3+])cc(cc(c1)C)C.O=P1(OP(=O)([O-])OP(=O)(O)OP(=O)([O-])OP(=O)([O-])OP(=O)(O1)O)[O-].O.c1(cc(cc(c1)C)C)[NH3+].c1([NH3+])cc(cc(c1)C)C.O
• Title of publication: Tetrakis(3,5-xylidinium) dihydrogen cyclohexaphosphate dihydrate
• Authors of publication: Marouani, Houda; Rzaigui, Mohamed
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o233
• a: 17.254 ± 0.003 Å
• b: 11.763 ± 0.005 Å
• c: 11.556 ± 0.002 Å
• α: 90°
• β: 106.41 ± 0.03°
• γ: 90°
• Cell volume: 2249.9 ± 1.2 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: 0.1311
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes