Information card for entry 4072413

Structure parameters

• Formula: C13 H14 Br N
• Calculated formula: C13 H14 Br N
• SMILES: Brc1cc(cc2cccnc12)C(C)(C)C
• Title of publication: Diplatinum Complexes Supported by Novel Tetradentate Ligands with Quinoline Functionalities for Tandem C−Cl Activation and Dearomatization
• Authors of publication: Tan, Runyu; Jia, Peng; Rao, Yingli; Jia, Wenli; Hadzovic, Alen; Yu, Qing; Li, Xia; Song, Datong
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 24
• Pages of publication: 6614
• a: 10.7872 ± 0.0002 Å
• b: 9.4647 ± 0.0003 Å
• c: 12.7521 ± 0.0003 Å
• α: 90°
• β: 110.547 ± 0.0015°
• γ: 90°
• Cell volume: 1219.13 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0436
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No