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Information card for entry 4305829
Preview
Coordinates | 4305829.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C11 H15 Cl2 N2 O3 Re |
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Calculated formula | C11 H15 Cl2 N2 O3 Re |
SMILES | C1(=O)[C@H](C(C)C)[NH]2Cc3cccc[n]3[Re]2(Cl)(Cl)(O1)=O |
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 | 6.7537 ± 0.0014 Å |
b | 10.797 ± 0.002 Å |
c | 10.748 ± 0.002 Å |
α | 90° |
β | 107.85 ± 0.03° |
γ | 90° |
Cell volume | 746 ± 0.3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0288 |
Residual factor for significantly intense reflections | 0.0283 |
Weighted residual factors for significantly intense reflections | 0.0723 |
Weighted residual factors for all reflections included in the refinement | 0.0727 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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