Information card for entry 7044547

Structure parameters

• Formula: C21 H18 Br N4 O4 Re
• Calculated formula: C21 H18 Br N4 O4 Re
• SMILES: [Re]1(C#[O])(C#[O])([n]2ccccc2c2[n]1cccc2)(C#[O])=C1Nc2ccccc2N1.[Br-].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: 10.1361 ± 0.0004 Å
• b: 12.5694 ± 0.0004 Å
• c: 17.6326 ± 0.0006 Å
• α: 90°
• β: 92.792 ± 0.004°
• γ: 90°
• Cell volume: 2243.81 ± 0.14 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: 0.0369
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0416
• Weighted residual factors for all reflections included in the refinement: 0.0445
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No