Information card for entry 4119022

Structure parameters

• Formula: C31 H35 P
• Calculated formula: C31 H35 P
• SMILES: c1(ccccc1C1C(=C(C(=C1CC)CC)CC)CC)P(c1ccccc1)c1ccccc1
• Title of publication: Cyclopentadiene-Phosphine/Palladium-Catalyzed Cleavage of C-N Bonds in Secondary Amines: Synthesis of Pyrrole and Indole Derivatives from Secondary Amines and Alkenyl or Aryl Dibromides
• Authors of publication: Weizhi Geng; Wen-Xiong Zhang; Wei Hao; Zhenfeng Xi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 20230 - 20233
• a: 32.527 ± 0.007 Å
• b: 10.868 ± 0.002 Å
• c: 16.48 ± 0.003 Å
• α: 90°
• β: 119.26 ± 0.03°
• γ: 90°
• Cell volume: 5082 ± 2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1092
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 0.845
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No