Information card for entry 7043452

Structure parameters

• Formula: C19 H12 Cl N4 O3 Re S2
• Calculated formula: C19 H12 Cl N4 O3 Re S2
• SMILES: [Re]1(Cl)([n]2ccsc2c2[n]1c(cc(c2)c1n(ccc1)C)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: 10.3501 ± 0.0003 Å
• b: 11.0261 ± 0.0005 Å
• c: 18.3976 ± 0.0007 Å
• α: 90°
• β: 93.019 ± 0.003°
• γ: 90°
• Cell volume: 2096.64 ± 0.14 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: 0.0465
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No