Information card for entry 4026178

Structure parameters

• Formula: C20 H21 F N2 O
• Calculated formula: C20 H21 F N2 O
• SMILES: C=Cc1c(/C=N/N(C(=O)C(C)(C)C)c2ccc(cc2)F)cccc1
• 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: 8.8802 ± 0.0002 Å
• b: 9.8243 ± 0.0002 Å
• c: 10.8484 ± 0.0002 Å
• α: 96.224 ± 0.002°
• β: 96.788 ± 0.001°
• γ: 109.107 ± 0.001°
• Cell volume: 877.04 ± 0.03 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No