Information card for entry 4305832

Structure parameters

• Formula: C12 H17 Cl2 N2 O3 Re
• Calculated formula: C12 H17 Cl2 N2 O3 Re
• SMILES: C1(=O)[C@H](CC(C)C)[NH]2Cc3cccc[n]3[Re]2(O1)(=O)(Cl)Cl
• Title of publication: Synthesis, Structure, and Spectroscopic Properties of Chiral Oxorhenium(V) Complexes Incorporating Polydentate Ligands Derived froml-Amino Acids: A Density Functional Theory/Time-Dependent Density Functional Theory Investigation
• Authors of publication: Sucharita Basak; Kajal Krishna Rajak
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 8813 - 8822
• a: 6.7488 ± 0.0013 Å
• b: 11.358 ± 0.002 Å
• c: 11.931 ± 0.002 Å
• α: 115.53 ± 0.03°
• β: 98.35 ± 0.03°
• γ: 94.26 ± 0.03°
• Cell volume: 806.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No