Information card for entry 7117318

Structure parameters

• Formula: C65 H115 N2 O6 P5 Re6 S2 Se8
• Calculated formula: C65 H115 N2 O6 P5 Re6 S2 Se8
• SMILES: [Re]1234567([Re]89%10%11%12%13([Re]%14%15%16%171([Re]1%18%19%202([Re]2%2138([Re]9%141([Se]%12%16)([Se]%17%19)([Se]%202)([Se]%13%21)=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)([Se]6%18)([Se]7%11)[P](CC)(CC)CC)([Se]5%15)[P](CC)(CC)CC)([Se]4%10)[P](CC)(CC)CC)[P](CC)(CC)CC)[P](CC)(CC)CC.S(=O)(=O)([O-])c1ccc(cc1)C.S(=O)(=O)([O-])c1ccc(cc1)C
• Title of publication: Organometallic rhenium(III) chalcogenide clusters: coordination of N-heterocyclic carbenes
• Authors of publication: Jessica L. Durham; Wade B. Wilson; Daniel N. Huh; Robert McDonald; Lisa F. Szczepura
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 10536
• a: 12.8853 ± 0.0018 Å
• b: 12.9302 ± 0.0018 Å
• c: 25.069 ± 0.004 Å
• α: 90°
• β: 92.4338 ± 0.0017°
• γ: 90°
• Cell volume: 4173 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.1441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No