Information card for entry 1519852

Structure parameters

• Chemical name: 3,3',6,6'-Tetra-tert-butyl-1,1',9,9'-bicarbazole
• Formula: C40 H46 N2
• Calculated formula: C40 H46 N2
• SMILES: N12N3c4c(c5c1c(cc(c5)C(C)(C)C)c1cc(ccc21)C(C)(C)C)cc(cc4c1cc(ccc31)C(C)(C)C)C(C)(C)C
• Title of publication: Acid/base-regulated reversible electron transfer disproportionation of N‒N linked bicarbazole and biacridine derivatives
• Authors of publication: Pandit, Palash; Yamamoto, Koji; Nakamura, Toshikazu; Nishimura, Katsuyuki; Kurashige, Yuki; Yanai, Takeshi; Nakamura, Go; Masaoka, Shigeyuki; Furukawa, Ko; Yakiyama, Yumi; Kawano, Masaki; Higashibayashi, Shuhei
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 7
• Pages of publication: 4160
• a: 10.701 ± 0.0002 Å
• b: 27.6694 ± 0.0005 Å
• c: 11.1215 ± 0.0003 Å
• α: 90°
• β: 98.764 ± 0.001°
• γ: 90°
• Cell volume: 3254.52 ± 0.12 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• 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: 0.051
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No