Information card for entry 4115616

Structure parameters

• Common name: hexachlorodiphenyldiazomethane
• Formula: C13 H4 Cl6 N2
• Calculated formula: C13 H4 Cl6 N2
• SMILES: Clc1c(C(=N#N)c2c(Cl)cc(Cl)cc2Cl)c(Cl)cc(Cl)c1
• Title of publication: Structure Analysis of a Transient Triplet Carbene Trapped in a Crystal
• Authors of publication: Masaki Kawano; Katsuyuki Hirai; Hideo Tomioka; Yuji Ohashi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 6904 - 6908
• a: 9.6777 ± 0.0016 Å
• b: 12.76 ± 0.004 Å
• c: 12.248 ± 0.002 Å
• α: 90°
• β: 90.975 ± 0.014°
• γ: 90°
• Cell volume: 1512.3 ± 0.6 ų
• Cell temperature: 80 ± 2 K
• Ambient diffraction temperature: 80 ± 2 K
• Number of distinct elements: 4
• 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: 0.0267
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.0555
• Weighted residual factors for all reflections included in the refinement: 0.0567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No