Information card for entry 8000152

Structure parameters

• Formula: C102 H100 Cl2 N4 O12 P4
• Calculated formula: C102 H100 Cl2 N4 O12 P4
• SMILES: ClCCCl.P(=O)([O-])(O)c1ccccc1.[NH3+]C(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Topologically Different Two Pseudo-decahedral Hydrogen-bond Networks Composed of Triphenylmethylammonium Phosphonates
• Authors of publication: Yuge, Tetsuharu; Kai, Nobuyasu; Hisaki, Ichiro; Miyata, Mikiji; Norimitsu, Tohnai
• Journal of publication: Chemistry Letters
• Year of publication: 2007
• Journal volume: 36
• Journal issue: 11
• Pages of publication: 1390
• a: 14.013 ± 0.003 Å
• b: 14.983 ± 0.003 Å
• c: 23.595 ± 0.005 Å
• α: 85.485 ± 0.013°
• β: 80.455 ± 0.011°
• γ: 67.351 ± 0.012°
• Cell volume: 4508 ± 1.7 ų
• Cell temperature: 273.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for all reflections included in the refinement: 0.1597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No