Information card for entry 4109125

Structure parameters

• Formula: C13 H8 N2
• Calculated formula: C13 H8 N2
• SMILES: N(#N)=C1c2ccccc2c2ccccc12
• 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: 10.9895 ± 0.0002 Å
• b: 5.4546 ± 0.0001 Å
• c: 16.1924 ± 0.0001 Å
• α: 90°
• β: 93.642 ± 0.001°
• γ: 90°
• Cell volume: 968.67 ± 0.03 ų
• Cell temperature: 80 ± 2 K
• Ambient diffraction temperature: 80 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.079
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1447
• Weighted residual factors for all reflections included in the refinement: 0.1554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No