Information card for entry 7709511

Structure parameters

• Formula: C27 H34 Cl2 I2 N2 Se
• Calculated formula: C27 H34 Cl2 I2 N2 Se
• SMILES: [I](I)[Se]=C1N(C(Cl)=C(Cl)N1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• 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: 8.6805 ± 0.0002 Å
• b: 10.5911 ± 0.0002 Å
• c: 18.1694 ± 0.0004 Å
• α: 74.003 ± 0.002°
• β: 89.506 ± 0.002°
• γ: 73.08 ± 0.002°
• Cell volume: 1531.57 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0287
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0621
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No