Information card for entry 7037640

Structure parameters

• Formula: C22 H13 Cl N3 O3 Re S
• Calculated formula: C22 H13 Cl N3 O3 Re S
• SMILES: [Re]1([n]2ccccc2c2[n]1c(cc(c2)c1sccc1)c1ncccc1)(Cl)(C#[O])(C#[O])C#[O]
• Title of publication: Rhenium(i) terpyridine complexes - synthesis, photophysical properties and application in organic light emitting devices.
• Authors of publication: Klemens, Tomasz; Switlicka-Olszewska, Anna; Machura, Barbara; Grucela, Marzena; Schab-Balcerzak, Ewa; Smolarek, Karolina; Mackowski, Sebastian; Szlapa, Agata; Kula, Slawomir; Krompiec, Stanisław; Lodowski, Piotr; Chrobok, Anna
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 4
• Pages of publication: 1746 - 1762
• a: 11.4946 ± 0.0006 Å
• b: 11.4393 ± 0.0006 Å
• c: 16.3187 ± 0.0009 Å
• α: 90°
• β: 103.256 ± 0.005°
• γ: 90°
• Cell volume: 2088.6 ± 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: 0.0479
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No