Information card for entry 7709514

Structure parameters

• Formula: C31 H50 Cl2 I4 N4 S2
• Calculated formula: C31 H50 Cl2 I4 N4 S2
• 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: 14.8192 ± 0.0006 Å
• b: 9.6293 ± 0.0003 Å
• c: 15.9429 ± 0.0006 Å
• α: 90°
• β: 117.447 ± 0.005°
• γ: 90°
• Cell volume: 2018.95 ± 0.16 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1573
• Weighted residual factors for all reflections included in the refinement: 0.1686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No