Information card for entry 4027617

Structure parameters

• Formula: C22 H12 N2
• Calculated formula: C22 H12 N2
• SMILES: [C@@H]12c3cc(ccc3[C@@H](c3ccccc13)c1cc(ccc21)C#N)C#N.[C@H]12c3cc(ccc3[C@H](c3ccccc13)c1cc(ccc21)C#N)C#N
• Title of publication: Synthesis, Structures, and Solid State Self-Assemblies of Formyl and Acetyl Substituted Triptycenes and Their Derivatives
• Authors of publication: Peng-Fei Li; Chuan-Feng Chen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 9250 - 9259
• a: 13.333 ± 0.003 Å
• b: 8.0402 ± 0.0016 Å
• c: 14.989 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1606.8 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.212
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No