Information card for entry 7705114

Structure parameters

• Formula: C29 H40 Cl Cu N2 Se
• Calculated formula: C29 H40 Cl Cu N2 Se
• SMILES: [Se]([Cu]Cl)=C1N(C(=C(N1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C
• 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: 8.5955 ± 0.0002 Å
• b: 9.2596 ± 0.0002 Å
• c: 19.3041 ± 0.0004 Å
• α: 101.611 ± 0.002°
• β: 94.598 ± 0.002°
• γ: 107.181 ± 0.002°
• Cell volume: 1421.74 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No