Information card for entry 7044552

Structure parameters

• Formula: C24 H22 Br N4 O5 Re
• Calculated formula: C24 H22 Br N4 O5 Re
• SMILES: [Re]1([n]2c3c(ccc4ccc[n]1c34)ccc2)(C#[O])(C#[O])(C#[O])=C1Nc2c(N1)cccc2.[Br-].OC.OC
• Title of publication: Benzannulated Re(i)‒NHC complexes: synthesis, photophysical properties and antimicrobial activity
• Authors of publication: Siegmund, Daniel; Lorenz, Nicole; Gothe, Yvonne; Spies, Christian; Geissler, Bastian; Prochnow, Pascal; Nuernberger, Patrick; Bandow, Julia E.; Metzler-Nolte, Nils
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 11.113 ± 0.013 Å
• b: 13.659 ± 0.015 Å
• c: 17.18 ± 0.02 Å
• α: 90°
• β: 91.82 ± 0.017°
• γ: 90°
• Cell volume: 2606 ± 5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0388
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No