Information card for entry 1566570

Structure parameters

• Formula: C30 H42 Cl3 I N2 Se
• Calculated formula: C30 H42 Cl3 I N2 Se
• SMILES: [I]([Se]=C1N(C(=C(N1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)Cl.ClCCl
• Title of publication: Charge-Transfer Adducts of Chalcogenourea Derivatives of N-Heterocyclic Carbenes with Iodine Monochloride
• Authors of publication: Saab, Marina; Nahra, Fady; Van Hecke, Kristof
• Journal of publication: Molbank
• Year of publication: 2022
• Journal volume: 2022
• Journal issue: 1
• Pages of publication: M1344
• a: 9.741 ± 0.0001 Å
• b: 16.9218 ± 0.0001 Å
• c: 19.8068 ± 0.0002 Å
• α: 90°
• β: 97.399 ± 0.001°
• γ: 90°
• Cell volume: 3237.67 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0697
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No