Information card for entry 4311194

Structure parameters

• Formula: C18 H16 Cl N2 O6 Re
• Calculated formula: C18 H16 Cl N2 O6 Re
• SMILES: [Re]12([N]3=C(OCC3)c3c(O1)cccc3)(N(C(=O)c1c(O2)cccc1)CCCl)(=O)=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: 9.3884 ± 0.0014 Å
• b: 9.9732 ± 0.0015 Å
• c: 10.9684 ± 0.0016 Å
• α: 101.743 ± 0.002°
• β: 111.077 ± 0.002°
• γ: 103.221 ± 0.003°
• Cell volume: 885.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0231
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0612
• Weighted residual factors for all reflections included in the refinement: 0.0614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No