Information card for entry 4025762

Structure parameters

• Formula: C27 H14 N6
• Calculated formula: C27 H14 N6
• SMILES: N(c1ccccc1)(c1ccccc1)c1ccc(cc1)C(=C(C#N)C#N)C(=C(C#N)C#N)C#N
• Title of publication: Synthesis, Crystal Structures, and Photophysical Properties of Triphenylamine-Based Multicyano Derivatives
• Authors of publication: Xianglin Tang; Weimin Liu; Jiasheng Wu; Chun-Sing Lee; Juanjuan You; Pengfei Wang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 7273 - 7278
• a: 13.556 ± 0.003 Å
• b: 8.2956 ± 0.0017 Å
• c: 19.778 ± 0.004 Å
• α: 90°
• β: 100.12 ± 0.03°
• γ: 90°
• Cell volume: 2189.5 ± 0.8 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: 0.0618
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.188
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No