Information card for entry 7705112

Structure parameters

• Formula: C56 H80 Cl6 Cu2 N4 Se2
• Calculated formula: C56 H80 Cl6 Cu2 N4 Se2
• SMILES: [Se]([Cu][Se]=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.[Cu](Cl)[Cl-].ClCCl.ClCCl
• Title of publication: Straightforward access to chalcogenoureas derived from N-heterocyclic carbenes and their coordination chemistry.
• Authors of publication: Saab, Marina; Nelson, David J.; Tzouras, Nikolaos V.; A C A Bayrakdar, Tahani; Nolan, Steven P.; Nahra, Fady; Van Hecke, Kristof
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 34
• Pages of publication: 12068 - 12081
• a: 10.4151 ± 0.0001 Å
• b: 25.5169 ± 0.0002 Å
• c: 12.1509 ± 0.0001 Å
• α: 90°
• β: 110.771 ± 0.001°
• γ: 90°
• Cell volume: 3019.35 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No