Information card for entry 7212330

Structure parameters

• Formula: C8 H17 O Re S4
• Calculated formula: C8 H17 O Re S4
• SMILES: [Re]12(SCC)([S](CCS2)CC(S1)(C)C)=O
• Title of publication: Chiral oxorhenium(V) complexes as candidates for the experimental observation of molecular parity violation: a structural, synthetic and theoretical study.
• Authors of publication: De Montigny, Frederic; Bast, Radovan; Gomes, Andre Severo Pereira; Pilet, Guillaume; Vanthuyne, Nicolas; Roussel, Christian; Guy, Laure; Schwerdtfeger, Peter; Saue, Trond; Crassous, Jeanne
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 31
• Pages of publication: 8792 - 8803
• a: 8.1147 ± 0.0003 Å
• b: 10.5897 ± 0.0004 Å
• c: 16.4388 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1412.62 ± 0.09 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• 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: 0.0555
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for all reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.029
• Weighted residual factors for all reflections included in the refinement: 0.029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No