Information card for entry 7212329

Structure parameters

• Formula: C6 H12 I O Re S3
• Calculated formula: C6 H12 I O Re S3
• SMILES: [Re]12(=O)(I)[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: 8.9219 ± 0.0002 Å
• b: 10.0914 ± 0.0002 Å
• c: 13.6763 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1231.34 ± 0.05 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: 0.0453
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for all reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.0363
• Weighted residual factors for all reflections included in the refinement: 0.0342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No