Information card for entry 4105830

Structure parameters

• Formula: C18 H19 B
• Calculated formula: C18 H19 B
• SMILES: B1(c2c(cccc2)c2c1cccc2)/C=C/C(C)(C)C
• Title of publication: Main-Chain Boron-Containing Oligophenylenes via Ring-Opening Polymerization of 9-H-9-Borafluorene
• Authors of publication: Alexander Hübner; Zheng-Wang Qu; Ulli Englert; Michael Bolte; Hans-Wolfram Lerner; Max C. Holthausen; Matthias Wagner
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 4596 - 4609
• a: 14.8385 ± 0.0016 Å
• b: 5.8312 ± 0.0006 Å
• c: 17.7349 ± 0.0017 Å
• α: 90°
• β: 106.659 ± 0.008°
• γ: 90°
• Cell volume: 1470.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.1037
• Residual factor for significantly intense reflections: 0.0804
• Weighted residual factors for significantly intense reflections: 0.238
• Weighted residual factors for all reflections included in the refinement: 0.2485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No