Information card for entry 7212331

Structure parameters

• Formula: C8 H17 O Re S4
• Calculated formula: C8 H17 O Re S4
• SMILES: [Re]12(=O)(SCC)[S](CCS2)CC(S1)(C)C
• 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: 8.1618 ± 0.0005 Å
• b: 16.1619 ± 0.0006 Å
• c: 10.9861 ± 0.0006 Å
• α: 90°
• β: 102.115 ± 0.002°
• γ: 90°
• Cell volume: 1416.9 ± 0.13 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1061
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections: 0.1126
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0655
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No