Information card for entry 4115617

Structure parameters

• Formula: C13 H4 Cl6 N2
• Calculated formula: C13 H4 Cl6 N2
• 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: 9.731 ± 0.002 Å
• b: 12.813 ± 0.004 Å
• c: 12.254 ± 0.003 Å
• α: 90°
• β: 90.549 ± 0.016°
• γ: 90°
• Cell volume: 1527.8 ± 0.7 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: 0.0856
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No