Information card for entry 7226009

Structure parameters

• Formula: C56 H48 B Cl2 N5 O2 Zn
• Calculated formula: C56 H48 B Cl2 N5 O2 Zn
• SMILES: [Zn]123([n]4ccccc4C[N]2(Cc2cccc[n]12)Cc1cccc[n]31)OC(=O)Cc1c(Nc2c(Cl)cccc2Cl)cccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Bisanthra-thianthrene: synthesis, structure and oxidation properties
• Authors of publication: Yamada, Hiroko; Yamashita, Masataka; Hayashi, Hironobu; Suzuki, Mitsuharu; Kuzuhara, Daiki; Yuasa, Junpei; Kawai, Tsuyoshi; Aratani, Naoki
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 12.4405 ± 0.0007 Å
• b: 9.4399 ± 0.0005 Å
• c: 40.733 ± 0.002 Å
• α: 90°
• β: 93.801 ± 0.001°
• γ: 90°
• Cell volume: 4773 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0588
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 0.888
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No