Information card for entry 1516873

Structure parameters

• Formula: C16 H12 Cl N2 O3 Re S
• Calculated formula: C16 H12 Cl N2 O3 Re S
• SMILES: [Re]1(Cl)([N](=Cc2[n]1cccc2)c1ccccc1SC)(C#[O])(C#[O])C#[O]
• Title of publication: fac-Tricarbonyl rhenium(I) complexes of 2-(alkylthio)-N- ((pyridine-2-yl)methylene)benzenamine: Synthesis, spectroscopic characterization, X-ray structure and DFT calculation
• Authors of publication: Mahendra Sekhar Jana; Ajoy Kumar Pramanik; Subhankar Kundu; Deblina Sarkar; Tapan Kumar Mondal
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 399
• Pages of publication: 138 - 145
• a: 8.1877 ± 0.0002 Å
• b: 9.9841 ± 0.0003 Å
• c: 11.1123 ± 0.0003 Å
• α: 84.575 ± 0.002°
• β: 86.105 ± 0.002°
• γ: 70.027 ± 0.002°
• Cell volume: 849.32 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1664
• Weighted residual factors for all reflections included in the refinement: 0.1739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No