Information card for entry 2201176

Structure parameters

• Chemical name: 3-methyl-1,2-butadiene-1,1-diphosphonic acid, anilinium salt
• Formula: C11 H17 N O6 P2
• Calculated formula: C11 H17 N O6 P2
• SMILES: P(=O)(O)(O)C(=C=C(C)C)P(=O)([O-])O.[NH3+]c1ccccc1
• Title of publication: Anilinium 3-methyl-1,2-butadienyl-1,1-diphosphonate(1‒)
• Authors of publication: Angelov, Christo M.; van den Heever, Johan P.; McDonald, Robert; McEwan, Alexander J. B.; Mercer, John R.; 3-methyl-1,2-butadiene-1,1-diphosphonic acid, anilinium salt
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 5
• Pages of publication: o498 - o500
• a: 9.9331 ± 0.0014 Å
• b: 20.188 ± 0.003 Å
• c: 14.701 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2948 ± 0.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 64
• Hermann-Mauguin space group symbol: C m c a
• Hall space group symbol: -C 2ac 2
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes