Information card for entry 7709518

Structure parameters

• Formula: C69 H56 I2 N2 S
• Calculated formula: C69 H56 I2 N2 S
• SMILES: [I](I)[S]=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: 13.0081 ± 0.0001 Å
• b: 17.91 ± 0.0002 Å
• c: 24.2237 ± 0.0002 Å
• α: 90°
• β: 93.068 ± 0.001°
• γ: 90°
• Cell volume: 5635.43 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No