Information card for entry 7053415

Structure parameters

• Formula: C10 H15 O3 P
• Calculated formula: C10 H15 O3 P
• SMILES: P(=O)(O)(O)Cc1c(cc(cc1C)C)C
• Title of publication: One, two, and three methylene phosphonic acid groups (‒CH2PO3H2) on a mesitylene ring: synthesis, characterization and aspects of supramolecular aggregation
• Authors of publication: Murugavel, Ramaswamy; Singh, Mayank Pratap
• Journal of publication: New Journal of Chemistry
• Year of publication: 2010
• Journal volume: 34
• Journal issue: 9
• Pages of publication: 1846
• a: 14.055 ± 0.004 Å
• b: 4.6342 ± 0.0011 Å
• c: 16.179 ± 0.004 Å
• α: 90°
• β: 95.38 ± 0.02°
• γ: 90°
• Cell volume: 1049.2 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.1591
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 0.673
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No