Information card for entry 7104666

Structure parameters

• Formula: C12 H16 Br O Re S4
• Calculated formula: C12 H16 Br O Re S4
• SMILES: [Re]12(SCC[S]1CC(S2)(C)C)(Sc1ccc(cc1)Br)=O
• Title of publication: Subtle chirality in oxo- and sulfidorhenium(v) complexes.
• Authors of publication: De Montigny, Frederic; Guy, Laure; Pilet, Guillaume; Vanthuyne, Nicolas; Roussel, Christian; Lombardi, Rosina; Freedman, Teresa B; Nafie, Laurence A; Crassous, Jeanne
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 32
• Pages of publication: 4841 - 4843
• a: 8.0464 ± 0.0002 Å
• b: 12.5778 ± 0.0004 Å
• c: 17.1009 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1730.71 ± 0.08 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for all reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0379
• Weighted residual factors for all reflections included in the refinement: 0.0372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0774
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No