Information card for entry 2217215

Structure parameters

• Chemical name: (4-benzylpiperidinium-1-ylmethyl)phosphonate
• Formula: C13 H20 N O3 P
• Calculated formula: C13 H20 N O3 P
• SMILES: C([NH+]1CCC(CC1)Cc1ccccc1)P(=O)(O)[O-]
• Title of publication: Zwitterionic (4-benzylpiperidinium-1-ylmethyl)phosphonate
• Authors of publication: Dehghanpour, Saeed; Mahmoudi, Ali; Khalaj, Mehdi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o19 - o19
• a: 9.2791 ± 0.0006 Å
• b: 11.4916 ± 0.0009 Å
• c: 24.915 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2656.7 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes