Information card for entry 7044548

Structure parameters

• Formula: C30 H26 Br N4 O3 Re
• Calculated formula: C30 H26 Br N4 O3 Re
• SMILES: [Re]1(C#[O])(C#[O])([n]2c(c3[n]1cccc3)cccc2)(C#[O])=C1Nc2c(N1Cc1c(C)cc(C)cc1C)cccc2.[Br-]
• 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: 11.1298 ± 0.0005 Å
• b: 20.0627 ± 0.0009 Å
• c: 14.187 ± 0.0006 Å
• α: 90°
• β: 101.435 ± 0.004°
• γ: 90°
• Cell volume: 3105 ± 0.2 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: 0.042
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0589
• Weighted residual factors for all reflections included in the refinement: 0.0635
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No