Information card for entry 7706635

Structure parameters

• Formula: C32 H18 Cl N4 O3 Re S2
• Calculated formula: C32 H18 Cl N4 O3 Re S2
• SMILES: [Re]1(Cl)([n]2ccsc2c2[n]1c(cc(c2)c1ccc(n2c3ccccc3c3ccccc23)cc1)c1sccn1)(C#[O])(C#[O])C#[O]
• Title of publication: Carbazole effect on ground- and excited-state properties of rhenium(i) carbonyl complexes with extended terpy-like ligands.
• Authors of publication: Choroba, Katarzyna; Maroń, Anna; Switlicka, Anna; Szłapa-Kula, Agata; Siwy, Mariola; Grzelak, Justyna; Maćkowski, Sebastian; Pedzinski, Tomasz; Schab-Balcerzak, Ewa; Machura, Barbara
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 11
• Pages of publication: 3943 - 3958
• a: 11.5309 ± 0.0005 Å
• b: 19.4727 ± 0.0007 Å
• c: 14.6172 ± 0.0005 Å
• α: 90°
• β: 106.87 ± 0.004°
• γ: 90°
• Cell volume: 3140.9 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0347
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0554
• Weighted residual factors for all reflections included in the refinement: 0.0579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No