Information card for entry 7044551

Structure parameters

• Formula: C28 H22 Br Cl2 N4 O3 Re
• Calculated formula: C28 H22 Br Cl2 N4 O3 Re
• 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: 28.4252 ± 0.0015 Å
• b: 8.7539 ± 0.0005 Å
• c: 23.4708 ± 0.0014 Å
• α: 90°
• β: 93.646 ± 0.005°
• γ: 90°
• Cell volume: 5828.5 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No