Information card for entry 1519854

Structure parameters

• Chemical name: tetrabutyl-tetrahydro-tetramethylbiacridine
• Formula: C46 H58 N2
• Calculated formula: C46 H58 N2
• SMILES: N12N3c4c(C(c5c3ccc(c5)C(C)(C)C)(C)C)cc(cc4c3cc(cc(C(c4c2ccc(C(C)(C)C)c4)(C)C)c13)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: 13.312 ± 0.003 Å
• b: 18.813 ± 0.004 Å
• c: 15.401 ± 0.004 Å
• α: 90°
• β: 97.762 ± 0.005°
• γ: 90°
• Cell volume: 3821.7 ± 1.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1403
• Residual factor for significantly intense reflections: 0.0893
• Weighted residual factors for significantly intense reflections: 0.2123
• Weighted residual factors for all reflections included in the refinement: 0.2496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No