Information card for entry 4026173

Structure parameters

• Formula: C22 H17 Br
• Calculated formula: C22 H17 Br
• Title of publication: Ring-Closure Reactions of 1,2-Diaza-4,5-benzoheptatrienyl Metal Compounds: Experiment and Theory
• Authors of publication: Tillmann Kleine; Klaus Bergander; Roland Fröhlich; Birgit Wibbeling; Ernst-Ulrich Würthwein
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 1979 - 1991
• a: 11.9102 ± 0.0005 Å
• b: 19.4178 ± 0.0009 Å
• c: 14.6074 ± 0.0007 Å
• α: 90°
• β: 91.028 ± 0.002°
• γ: 90°
• Cell volume: 3377.7 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 3
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No