Information card for entry 4109123

Structure parameters

• Formula: C19 H19 Br3 N2
• Calculated formula: C19 H19 Br3 N2
• SMILES: Brc1c(C(=N#N)c2c(C)cc(C(C)(C)C)cc2C)c(Br)cc(Br)c1
• Title of publication: Structure Determination of Triplet Diphenylcarbenes by in Situ X-ray Crystallographic Analysis
• Authors of publication: Masaki Kawano; Katsuyuki Hirai; Hideo Tomioka; Yuji Ohashi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 2383 - 2391
• a: 10.869 ± 0.002 Å
• b: 11.121 ± 0.001 Å
• c: 15.731 ± 0.002 Å
• α: 93.64 ± 0.01°
• β: 90.928 ± 0.009°
• γ: 94.05 ± 0.01°
• Cell volume: 1892.5 ± 0.5 ų
• Cell temperature: 80 ± 2 K
• Ambient diffraction temperature: 80 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0946
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No