Information card for entry 2017159

Structure parameters

• Chemical name: bis(4-aminopyridinium) hydrogen [(5-methyl-2-pyridinio)aminomethylene]diphosphonate 2.4-hydrate
• Formula: C17 H28.8 N6 O8.4 P2
• Calculated formula: C17 H27.606 N6 O8.4015 P2
• Title of publication: Conformational isomers of the [(5-methyl-2-pyridinio)aminomethylene]diphosphonate dianion and [(5-methyl-2-pyridyl)aminomethylene]diphosphonate trianion in salts with 4-aminopyridine and ammonia
• Authors of publication: Matczak-Jon, Ewa; Ślepokura, Katarzyna; Kafarski, Paweł; Skrzyńska, Izabela; Jon, Marek
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o261 - o266
• a: 20.385 ± 0.003 Å
• b: 17.838 ± 0.003 Å
• c: 13.038 ± 0.003 Å
• α: 90°
• β: 101.89 ± 0.03°
• γ: 90°
• Cell volume: 4639.3 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes