Information card for entry 4317927

Structure parameters

• Formula: C18 H13 Cl3 N3 O Re
• Calculated formula: C18 H13 Cl3 N3 O Re
• SMILES: [Re]1(Cl)(Cl)(Cl)([n]2ccccc2c2oc3c([n]12)cccc3)=Nc1ccccc1
• Title of publication: Pyridylazole Chelation of Oxorhenium(V) and Imidorhenium(V). Rates and Trends of Oxygen Atom Transfer from ReVO to Tertiary Phosphines
• Authors of publication: Jaydip Gangopadhyay; Suman Sengupta; Sibaprasad Bhattacharyya; Indranil Chakraborty; Animesh Chakravorty
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 2616 - 2622
• a: 9.566 ± 0.006 Å
• b: 16.082 ± 0.008 Å
• c: 11.841 ± 0.005 Å
• α: 90°
• β: 94.03 ± 0.04°
• γ: 90°
• Cell volume: 1817.1 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0816
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for all reflections: 0.1793
• Weighted residual factors for significantly intense reflections: 0.151
• Goodness-of-fit parameter for all reflections: 1.238
• Goodness-of-fit parameter for significantly intense reflections: 1.288
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No