Information card for entry 7043450

Structure parameters

• Formula: C20 H11 Cl N3 O4 Re S2
• Calculated formula: C20 H11 Cl N3 O4 Re S2
• SMILES: [Re]1(Cl)([n]2ccsc2c2[n]1c(cc(c2)/C=C/c1occc1)c1sccn1)(C#[O])(C#[O])C#[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: 11.1652 ± 0.0011 Å
• b: 15.9975 ± 0.0012 Å
• c: 12.8167 ± 0.0012 Å
• α: 90°
• β: 109.094 ± 0.011°
• γ: 90°
• Cell volume: 2163.3 ± 0.4 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: 0.0538
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No