Information card for entry 4032177

Structure parameters

• Formula: C29 H21 Br N2
• Calculated formula: C29 H21 Br N2
• SMILES: Brc1ccc2[nH]cc(c2c1)c1c([nH]c2c1cccc2)C(c1ccccc1)c1ccccc1
• Title of publication: Substrate-Controlled Regioselective Arylations of 2-Indolylmethanols with Indoles: Synthesis of Bis(indolyl)methane and 3,3'-Bisindole Derivatives.
• Authors of publication: He, Ying-Ying; Sun, Xiao-Xue; Li, Guo-Hao; Mei, Guang-Jian; Shi, Feng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 5
• Pages of publication: 2462 - 2471
• a: 9.4357 ± 0.0007 Å
• b: 18.8121 ± 0.0014 Å
• c: 12.7774 ± 0.0009 Å
• α: 90°
• β: 99.29 ± 0.001°
• γ: 90°
• Cell volume: 2238.3 ± 0.3 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 4
• 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: 0.0522
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No