Information card for entry 4119015

Structure parameters

• Formula: C22 H17 Br
• Calculated formula: C22 H17 Br
• SMILES: BrC1(Cc2ccccc2)[C@@H]2c3ccccc3c3c(cccc3)[C@H]12
• Title of publication: The Benzylidenecarbene-Phenylacetylene Rearrangement: An Experimental and Computational Study
• Authors of publication: Kathryn A. Moore; Jesus S. Vidaurri-Martinez; Dasan M. Thamattoor
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 20037 - 20040
• a: 13.1141 ± 0.0008 Å
• b: 5.6496 ± 0.0003 Å
• c: 22.6159 ± 0.0014 Å
• α: 90°
• β: 106.438 ± 0.001°
• γ: 90°
• Cell volume: 1607.11 ± 0.16 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0475
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No