Information card for entry 4072414

Structure parameters

• Formula: C10 H5 Br F3 N O
• Calculated formula: C10 H5 Br F3 N O
• SMILES: Brc1cc(OC(F)(F)F)cc2cccnc12
• 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: 4.4543 ± 0.0004 Å
• b: 11.6713 ± 0.0016 Å
• c: 18.635 ± 0.002 Å
• α: 90°
• β: 94.179 ± 0.007°
• γ: 90°
• Cell volume: 966.21 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0981
• Residual factor for significantly intense reflections: 0.0782
• Weighted residual factors for significantly intense reflections: 0.1993
• Weighted residual factors for all reflections included in the refinement: 0.22
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No