Information card for entry 7709495

Structure parameters

• Formula: C27 H34 Br4 Cl2 N2 Se
• Calculated formula: C27 H34 Br4 Cl2 N2 Se
• Title of publication: Reactions of N-heterocyclic carbene-based chalcogenoureas with halogens: a diverse range of outcomes
• Authors of publication: Saab, Marina; Nelson, David J.; Leech, Matthew C.; Lam, Kevin; Nolan, Steven P.; Nahra, Fady; Van Hecke, Kristof
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 9.8098 ± 0.0002 Å
• b: 17.0515 ± 0.0002 Å
• c: 10.038 ± 0.0002 Å
• α: 90°
• β: 110.109 ± 0.002°
• γ: 90°
• Cell volume: 1576.72 ± 0.05 ų
• Cell temperature: 100.49 ± 0.1 K
• Ambient diffraction temperature: 100.49 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No