Information card for entry 7709505

Structure parameters

• Formula: C69 H56 Cl2 N2 Se
• Calculated formula: C69 H56 Cl2 N2 Se
• SMILES: [Se](Cl)(Cl)=C1N(C=CN1c1c(cc(C)cc1C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)c1c(cc(C)cc1C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1
• 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: 10.5501 ± 0.0004 Å
• b: 13.3094 ± 0.0005 Å
• c: 21.9568 ± 0.0009 Å
• α: 104.727 ± 0.003°
• β: 92.152 ± 0.003°
• γ: 96.504 ± 0.003°
• Cell volume: 2955.5 ± 0.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0837
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.166
• Weighted residual factors for all reflections included in the refinement: 0.1772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No