Information card for entry 4338008

Structure parameters

• Formula: C16 H10 Br N4 O3 Re
• Calculated formula: C16 H10 Br N4 O3 Re
• SMILES: [Re]1(Br)(C#[O])(C#[O])(C#[O])=C2N(C=CN2c2[n]1cccn2)c1ccccc1
• 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: 6.7096 ± 0.0014 Å
• b: 10.825 ± 0.002 Å
• c: 12.49 ± 0.003 Å
• α: 68.04 ± 0.02°
• β: 88.674 ± 0.019°
• γ: 81.954 ± 0.016°
• Cell volume: 832.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1956
• Residual factor for significantly intense reflections: 0.1267
• Weighted residual factors for significantly intense reflections: 0.2083
• Weighted residual factors for all reflections included in the refinement: 0.2411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No