Information card for entry 4023022

Structure parameters

• Formula: C65.1 H62.2 Cl0.2
• Calculated formula: C65.095 H62.19 Cl0.19
• SMILES: C(CCCCC)C1(CCCCCC)c2cc(ccc2c2c1cc(cc2)C(=C(c1ccccc1)c1ccccc1)c1ccccc1)C(=C(c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Practical Synthesis of Unsymmetrical Tetraarylethylenes and Their Application for the Preparation of [Triphenylethylene-Spacer-Triphenylethylene] Triads
• Authors of publication: Moloy Banerjee; Susanna J. Emond; Sergey V. Lindeman; Rajendra Rathore
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 8054 - 8061
• a: 44.5922 ± 0.0014 Å
• b: 9.3105 ± 0.0003 Å
• c: 30.31 ± 0.0009 Å
• α: 90°
• β: 123.942 ± 0.001°
• γ: 90°
• Cell volume: 10439.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0966
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No