Information card for entry 4305831

Structure parameters

• Formula: C19 H21 Cl N3 O6 Re
• Calculated formula: C19 H21 Cl N3 O6 Re
• SMILES: [C@@H]1(C(=O)O[Re]23([n]4c(C[N]12Cc1c(ccc(c1)N(=O)=O)O3)cccc4)(=O)Cl)CC(C)C
• 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: 6.407 ± 0.005 Å
• b: 14.418 ± 0.005 Å
• c: 26.265 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2426 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.058
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No