Information card for entry 7104663

Structure parameters

• Formula: C12 H17 O Re S3 Se
• Calculated formula: C12 H17 O Re S3 Se
• SMILES: [Re]12([Se]c3ccccc3)(SC(C)(C)C[S]1CCS2)=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: 8.2331 ± 0.0004 Å
• b: 16.3416 ± 0.0008 Å
• c: 12.3247 ± 0.0007 Å
• α: 90°
• β: 98.26 ± 0.002°
• γ: 90°
• Cell volume: 1640.99 ± 0.15 ų
• Cell temperature: 290 K
• Ambient diffraction temperature: 290 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: 0.0913
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for all reflections: 0.0998
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0298
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No