Information card for entry 2018275

Structure parameters

• Chemical name: hydrogen {phosphono[(pyridin-1-ium-3-yl)amino]methyl}phosphonate monohydrate
• Formula: C6 H12 N2 O7 P2
• Calculated formula: C6 H12 N2 O7 P2
• Title of publication: Conformations and resulting hydrogen-bonded networks of hydrogen {phosphono[(pyridin-1-ium-3-yl)amino]methyl}phosphonate and related 2-chloro and 6-chloro derivatives
• Authors of publication: Matczak-Jon, Ewa; Ślepokura, Katarzyna
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o450 - o456
• a: 9.068 ± 0.003 Å
• b: 7.513 ± 0.002 Å
• c: 16.126 ± 0.004 Å
• α: 90°
• β: 103.55 ± 0.03°
• γ: 90°
• Cell volume: 1068.1 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0745
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes