Information card for entry 2018277

Structure parameters

• Chemical name: hydrogen {phosphono[(2-chloropyridin-1-ium-3-yl)amino]methyl}phosphonate
• Formula: C6 H9 Cl N2 O6 P2
• Calculated formula: C6 H9 Cl N2 O6 P2
• SMILES: Clc1[nH+]cccc1NC(P(=O)([O-])O)P(=O)(O)O
• 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: 7.667 ± 0.002 Å
• b: 8.364 ± 0.002 Å
• c: 9.283 ± 0.003 Å
• α: 109.41 ± 0.03°
• β: 105.31 ± 0.03°
• γ: 92.39 ± 0.03°
• Cell volume: 536 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes