Information card for entry 4076478

Structure parameters

• Formula: C21 H22 N2 O2 Se
• Calculated formula: C21 H22 N2 O2 Se
• SMILES: [Se]=C1N(C(=O)C(=O)N1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Reactivity of an Oxalamide-Based N-Heterocyclic Carbene
• Authors of publication: Braun, Markus; Frank, Walter; Ganter, Christian
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 5
• Pages of publication: 1927
• a: 11.2248 ± 0.0005 Å
• b: 32.4746 ± 0.0018 Å
• c: 11.1989 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4082.2 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections included in the refinement: 0.0645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No