Information card for entry 4503569

Structure parameters

• Formula: C70 H63 N6 O19 P6
• Calculated formula: C70 H63 N6 O19 P6
• SMILES: P(=O)(O)(O)c1ccc(cc1)c1cc(cc(c1)c1ccc(P(=O)(O)O)cc1)c1ccc(P(=O)(O)O)cc1.P(=O)(O)(O)c1ccc(cc1)c1cc(cc(c1)c1ccc(P(=O)(O)O)cc1)c1ccc(P(=O)(O)O)cc1.CN(C)c1ccncc1.CN(c1ccncc1)C.CN(C)c1ccncc1.OC
• Title of publication: 1,3,5-Benzene-tri-p-phenylphosphonic Acid. A New Building Block in Supramolecular Chemistry
• Authors of publication: Beckmann, Jens; Rüttinger, Roman; Schwich, Torsten
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 9
• Pages of publication: 3271
• a: 22.121 ± 0.005 Å
• b: 21.272 ± 0.005 Å
• c: 14.977 ± 0.005 Å
• α: 90 ± 0.005°
• β: 95.371 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 7017 ± 3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No