Information card for entry 4114768

Structure parameters

• Chemical name: 4,7,12,15-tetra(bromomethyl)[2.2]paracyclophane
• Formula: C20 H20 Br4
• Calculated formula: C20 H20 Br4
• SMILES: BrCc1cc2c(cc1CCc1c(cc(c(c1)CBr)CC2)CBr)CBr
• Title of publication: Synthesis, Characterization, and Spectroscopy of 4,7,12,15-[2.2]Paracyclophane Containing Donor and Acceptor Groups: Impact of Substitution Patterns on Through-Space Charge Transfer
• Authors of publication: Glenn P. Bartholomew; Guillermo C. Bazan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 5183 - 5196
• a: 8.6099 ± 0.0006 Å
• b: 13.3474 ± 0.001 Å
• c: 17.2548 ± 0.0013 Å
• α: 101.114 ± 0.001°
• β: 97.188 ± 0.001°
• γ: 90.108 ± 0.001°
• Cell volume: 1929.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1094
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections: 0.1649
• Weighted residual factors for significantly intense reflections: 0.1561
• Goodness-of-fit parameter for all reflections: 1.498
• Goodness-of-fit parameter for significantly intense reflections: 1.854
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No