Information card for entry 2236557

Structure parameters

• Chemical name: Diisopropylammonium hydrogen phenylphosphonate
• Formula: C12 H22 N O3 P
• Calculated formula: C12 H22 N O3 P
• SMILES: P(=O)(O)(c1ccccc1)[O-].[NH2+](C(C)C)C(C)C
• Title of publication: Diisopropylammonium hydrogen phenylphosphonate
• Authors of publication: Sarr, Modou; Boye, Mouhamadou Sembene; Diasse-Sarr, Aminata; Grosjean, Arnaud; Guionneau, Philippe
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3078
• a: 11.9166 ± 0.0002 Å
• b: 9.0982 ± 0.0001 Å
• c: 12.8539 ± 0.0001 Å
• α: 90°
• β: 101.013 ± 0.001°
• γ: 90°
• Cell volume: 1367.95 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0328
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes