Information card for entry 4021376

Structure parameters

• Formula: C62 H48 Cl2 N4 O
• Calculated formula: C62 H48 Cl2 N4 O
• SMILES: o1c(nnc1c1ccc(cc1)C(C)(C)C)c1ccc2c3c(C4(c2c1)c1cc(N(c2ccccc2)c2ccccc2)ccc1c1ccc(N(c2ccccc2)c2ccccc2)cc41)cccc3.C(Cl)Cl
• Title of publication: Synthesis, Structures, and Photoinduced Electron Transfer Reaction in the 9,9'-Spirobifluorene-Bridged Bipolar Systems
• Authors of publication: Ken-Tsung Wong; Sung-Yu Ku; Yi-Ming Cheng; Xiauo-Yun Lin; Ying-Yueh Hung; Shih-Chieh Pu; Pi-Tai Chou; Gene-Hsiang Lee; Shie-Ming Peng
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 456 - 465
• a: 16.5804 ± 0.0008 Å
• b: 34.0887 ± 0.0017 Å
• c: 8.9389 ± 0.0004 Å
• α: 90°
• β: 99.074 ± 0.002°
• γ: 90°
• Cell volume: 4989.1 ± 0.4 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.201
• Residual factor for significantly intense reflections: 0.1327
• Weighted residual factors for significantly intense reflections: 0.3006
• Weighted residual factors for all reflections included in the refinement: 0.3414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No