Information card for entry 7110876

Structure parameters

• Formula: C26 H23 N P Re S7
• Calculated formula: C26 H23 N P Re S7
• SMILES: [Re]12(=S)(SSSS1)SC(=NC)S2.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: The addition of isocyanides to ReS4−: [3 + 1] cycloaddition to SMS
• Authors of publication: Schwarz, Daniel E.; Rauchfuss, Thomas B.
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 13
• Pages of publication: 1123
• a: 11.0148 ± 0.0007 Å
• b: 19.6065 ± 0.0013 Å
• c: 13.6281 ± 0.0009 Å
• α: 90°
• β: 98.891 ± 0.001°
• γ: 90°
• Cell volume: 2907.8 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0947
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 0.783
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No