Information card for entry 4035451

Structure parameters

• Formula: C32 H36 Br N
• Calculated formula: C32 H36 Br N
• SMILES: Brc1cc2[C@]3([C@]4([C@](c5ccccc5[C@]4(c4ccccc34)CCC)(c2cc1N)CCC)C)CCC
• Title of publication: Biconcave and Convex-Concave Tribenzotriquinacene Dimers.
• Authors of publication: Li, Zhi-Min; Li, Ya-Wei; Cao, Xiao-Ping; Chow, Hak-Fun; Kuck, Dietmar
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 7
• Pages of publication: 3433 - 3440
• a: 9.476 ± 0.002 Å
• b: 32.295 ± 0.008 Å
• c: 17.436 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5336 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1091
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 0.531
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No