Information card for entry 7053416

Structure parameters

• Formula: C13 H24 O7 P2
• Calculated formula: C13 H20 O7 P2
• SMILES: P(=O)(O)(O)Cc1c(cc(c(c1C)CP(=O)(O)O)C)C.OCC
• 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: 13.687 ± 0.005 Å
• b: 21.666 ± 0.005 Å
• c: 7.258 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2152.3 ± 1.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1886
• Residual factor for significantly intense reflections: 0.0977
• Weighted residual factors for significantly intense reflections: 0.2464
• Weighted residual factors for all reflections included in the refinement: 0.2652
• Goodness-of-fit parameter for all reflections included in the refinement: 0.756
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No