Information card for entry 4504100

Structure parameters

• Common name: benzene-1,3,5-triphosphonic acid
• Chemical name: benzene-1,3,5-triphosphonic acid
• Formula: C6 H9 O9 P3
• Calculated formula: C6 H9 O9 P3
• SMILES: P(=O)(O)(O)c1cc(P(=O)(O)O)cc(P(=O)(O)O)c1
• Title of publication: A Supramolecular Ladderlike Structure Formed by the Auto-Assembly of Benzene-1,3,5-triphosphonic Acid
• Authors of publication: Hix, Gary B.; Caignaert, Vincent; Rueff, Jean-Michel; Le Pluart, Loïc; Warren, John E.; Jaffrès, Paul-Alain
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 2
• Pages of publication: 208
• a: 7.631 ± 0.002 Å
• b: 9.3667 ± 0.0013 Å
• c: 9.5372 ± 0.0013 Å
• α: 110.347 ± 0.002°
• β: 102.058 ± 0.003°
• γ: 109.887 ± 0.003°
• Cell volume: 558.13 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.6904 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No