Information card for entry 4502901

Structure parameters

• Formula: C22 H30 B F4 N3
• Calculated formula: C22 H30 B F4 N3
• SMILES: [NH+](=c1ccc2c3c1ccc(NCCC)c3ccc2NCCC)CCC.[B](F)(F)(F)[F-]
• Title of publication: Intermolecular Hydrogen-Bond Networks and Physical Properties of BF4‒and TCNQ•‒Salts of Three-Fold Symmetric Tris(alkylamino)phenalenyliums
• Authors of publication: Murata, Tsuyoshi; Miyazaki, Eigo; Yokoyama, Takuji; Nakasuji, Kazuhiro; Morita, Yasushi
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 2
• Pages of publication: 804
• a: 16.244 ± 0.015 Å
• b: 16.73 ± 0.007 Å
• c: 8.65 ± 0.003 Å
• α: 90°
• β: 105.23 ± 0.07°
• γ: 90°
• Cell volume: 2268 ± 3 ų
• Cell temperature: 288 ± 2 K
• Ambient diffraction temperature: 288 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0925
• Residual factor for significantly intense reflections: 0.0924
• Weighted residual factors for significantly intense reflections: 0.2271
• Weighted residual factors for all reflections included in the refinement: 0.2272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.213
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No