Information card for entry 4303114

Structure parameters

• Formula: C20 H21 Br
• Calculated formula: C20 H21 Br
• SMILES: Brc1c(C(C)C)cc(C#Cc2ccccc2)cc1C(C)C
• Title of publication: Phosphines Bearing Alkyne Substituents: Synthesis and Hydrophosphination Polymerization
• Authors of publication: Sharonna Greenberg; Douglas W. Stephan
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 8623 - 8631
• a: 12.984 ± 0.003 Å
• b: 10.408 ± 0.002 Å
• c: 13.08 ± 0.003 Å
• α: 90°
• β: 104.12 ± 0.03°
• γ: 90°
• Cell volume: 1714.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0689
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No