Information card for entry 1554127

Structure parameters

• Chemical name: bis(4-Pyridyl)bis(pyridinium-4-yl)methane bis(tetrafluoroborate) acetonitrile solvate
• Formula: C23 H21 B2 F8 N5
• Calculated formula: C23 H21 B2 F8 N5
• Title of publication: Dynamics of Water Molecules in a 3-Fold Interpenetrated Hydrogen-Bonded Organic Framework Based on Tetrakis(4-pyridyl)methane
• Authors of publication: Inokuchi, Daisuke; Hirao, Yasukazu; Takahashi, Kazuyuki; Matsumoto, Kouzou; Mori, Hatsumi; Kubo, Takashi
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2019
• Journal volume: 123
• Journal issue: 11
• Pages of publication: 6599
• a: 10.6131 ± 0.0002 Å
• b: 10.6131 ± 0.0002 Å
• c: 37.846 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3691.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 178
• Hermann-Mauguin space group symbol: P 61 2 2
• Hall space group symbol: P 61 2 (0 0 5)
• Residual factor for all reflections: 0.0678
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1944
• Weighted residual factors for all reflections included in the refinement: 0.1951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No