Information card for entry 4338011

Structure parameters

• Formula: C20 H12 Br N4 O3 Re
• Calculated formula: C20 H12 Br N4 O3 Re
• SMILES: [Re]1(Br)(C#[O])(C#[O])(C#[O])=C2N(C=CN2c2[n]1c1ccccc1nc2)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: 7.1179 ± 0.0009 Å
• b: 46.0879 ± 0.0005 Å
• c: 34.7382 ± 0.0005 Å
• α: 90°
• β: 90.316 ± 0.001°
• γ: 90°
• Cell volume: 11395.7 ± 1.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.217
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No