Information card for entry 4338007

Structure parameters

• Formula: C20 H17 Br N3 O3 Re
• Calculated formula: C20 H17 Br N3 O3 Re
• Title of publication: Photophysical and Photochemical Trends in Tricarbonyl Rhenium(I) N-Heterocyclic Carbene Complexes.
• Authors of publication: Vaughan, Jamila G.; Reid, Brodie L.; Wright, Phillip J.; Ramchandani, Sushil; Skelton, Brian W.; Raiteri, Paolo; Muzzioli, Sara; Brown, David H.; Stagni, Stefano; Massi, Massimiliano
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 7
• Pages of publication: 3629
• a: 8.2661 ± 0.0002 Å
• b: 17.5306 ± 0.0003 Å
• c: 13.6552 ± 0.0004 Å
• α: 90°
• β: 97.69 ± 0.002°
• γ: 90°
• Cell volume: 1960.97 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0761
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No