Information card for entry 7246914

Structure parameters

• Formula: C15 H22 N6 O6 P2
• Calculated formula: C15 H22 N6 O6 P2
• SMILES: P(=O)([O-])(O)P(=O)([O-])O.n1cc(N)ccc1.[nH+]1cc(N)ccc1.[nH+]1cc(N)ccc1
• Title of publication: Structural variety and dehydration in 3-aminopyridine–hypodiphosphoric acid–water system
• Authors of publication: Budzikur-Maciąg, Daria; Kinzhybalo, Vasyl; Ślepokura, Katarzyna
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 26
• Pages of publication: 3826 - 3836
• a: 12.014 ± 0.002 Å
• b: 13.556 ± 0.002 Å
• c: 12.259 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1996.5 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No