Information card for entry 4502902

Structure parameters

• Formula: C22 H33 B F4 N3 O
• Calculated formula: C22 H30 B F4 N3 O
• SMILES: [B](F)(F)(F)[F-].c12c3ccc(NC(C)C)c1ccc(c2C=CC3=[NH+]C(C)C)NC(C)C.O
• 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: 16.693 ± 0.007 Å
• b: 16.693 ± 0.007 Å
• c: 16.693 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4652 ± 3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.1016
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1788
• Weighted residual factors for all reflections included in the refinement: 0.1948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No