Information card for entry 7043451

Structure parameters

• Formula: C28 H20 Cl N4 O4 Re S2
• Calculated formula: C28 H20 Cl N4 O4 Re S2
• SMILES: [Re]1(Cl)([n]2c(c3scc[n]13)cc(cc2c1sccn1)c1ccc2N(c3ccccc3c2c1)CC)(C#[O])(C#[O])C#[O].O
• Title of publication: Synthesis, spectroscopic, electrochemical and computational studies of rhenium(I) tricarbonyl complexes based on bidentate-coordinated 2,6-di(thiazol-2-yl)pyridine derivatives
• Authors of publication: Machura, Barbara; Klemens, Tomasz; Czerwińska, Katarzyna Anna; Szłapa-Kula, Agata; Kula, Sławomir; Switlicka, Anna; Kotowicz, Sonia; Siwy, Mariola; Bednarczyk, Katarzyna; Krompiec, Stanislaw; Smolarek, Karolina; Mackowski, Sebastian; Danikiewicz, Witold; Schab-Balcerzak, Ewa
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 13.6914 ± 0.0006 Å
• b: 14.0788 ± 0.0008 Å
• c: 15.8901 ± 0.0006 Å
• α: 90°
• β: 107.775 ± 0.004°
• γ: 90°
• Cell volume: 2916.7 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No