Information card for entry 2241855

Structure parameters

• Chemical name: 4-Aminopyridinium hydrogen (9-phosphonononyl)phosphonate
• Formula: C14 H28 N2 O6 P2
• Calculated formula: C14 H28 N2 O6 P2
• SMILES: P(=O)(CCCCCCCCCP(=O)(O)O)([O-])O.[nH+]1ccc(N)cc1
• Title of publication: Hydrogen bonding, π‒π stacking and van der Waals forces-dominated layered regions in the crystal structure of 4-aminopyridinium hydrogen (9-phosphonononyl)phosphonate
• Authors of publication: van Megen, Martin; Reiss, Guido J.; Frank, Walter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 10
• Pages of publication: 1456 - 1459
• a: 6.7275 ± 0.0004 Å
• b: 6.8963 ± 0.0004 Å
• c: 20.0643 ± 0.001 Å
• α: 97.956 ± 0.004°
• β: 98.767 ± 0.004°
• γ: 94.309 ± 0.005°
• Cell volume: 906.73 ± 0.09 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0786
• 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