Information card for entry 4311193

Structure parameters

• Formula: C18 H16 Cl N2 O3 Re S2
• Calculated formula: C18 H16 Cl N2 O3 Re S2
• SMILES: [Re]12(Cl)(Oc3ccccc3C3SCC[N]1=3)(Oc1ccccc1C1SCC[N]2=1)=O
• Title of publication: Multielectron Atom Transfer Reactions of Perchlorate and Other Substrates Catalyzed by Rhenium Oxazoline and Thiazoline Complexes: Reaction Kinetics, Mechanisms, and Density Functional Theory Calculations
• Authors of publication: Lee D. McPherson; Markus Drees; Saeed I. Khan; Thomas Strassner; Mahdi M. Abu-Omar
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 4036 - 4050
• a: 16.3521 ± 0.0018 Å
• b: 7.6666 ± 0.0008 Å
• c: 16.5128 ± 0.0018 Å
• α: 90°
• β: 111.108 ± 0.002°
• γ: 90°
• Cell volume: 1931.2 ± 0.4 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 7
• 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: 0.0395
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No