Information card for entry 7709517

Structure parameters

• Formula: C55 H78 Cl2 I6 N4 Se2
• Calculated formula: C55 H78 Cl2 I6 N4 Se2
• SMILES: [I]([Se]=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)[Se]=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.I[I][I-][I]I.ClCCl
• 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: 10.676 ± 0.0001 Å
• b: 32.7882 ± 0.0002 Å
• c: 18.8464 ± 0.0001 Å
• α: 90°
• β: 90.728 ± 0.001°
• γ: 90°
• Cell volume: 6596.59 ± 0.08 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: 0.0448
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No