Information card for entry 7705117

Structure parameters

• Formula: C56 H80 Ag2 Cl6 N4 Se2
• Calculated formula: C56 H80 Ag2 Cl6 N4 Se2
• SMILES: [Ag]([Se]=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)[Se]=C1N(CCN1c1c(C(C)C)cccc1C(C)C)c1c(C(C)C)cccc1C(C)C.[Ag](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: 10.4825 ± 0.0002 Å
• b: 25.6926 ± 0.0004 Å
• c: 12.1018 ± 0.0002 Å
• α: 90°
• β: 110.519 ± 0.002°
• γ: 90°
• Cell volume: 3052.51 ± 0.1 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 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: 0.0299
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0557
• Weighted residual factors for all reflections included in the refinement: 0.0572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No