Information card for entry 4502904

Structure parameters

• Formula: C34 H34 N7
• Calculated formula: C34 H34 N7
• SMILES: [NH+](=c1ccc2c3c1ccc(NCCC)c3ccc2NCCC)CCC.N#CC(=C1C=CC(=C(C#N)C#N)C=C1)C#N
• 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: 15.9946 ± 0.0016 Å
• b: 9.3589 ± 0.0008 Å
• c: 19.3134 ± 0.0014 Å
• α: 90°
• β: 104.949 ± 0.002°
• γ: 90°
• Cell volume: 2793.2 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1366
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.1854
• Weighted residual factors for all reflections included in the refinement: 0.2226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No