Information card for entry 7021932

Structure parameters

• Formula: C17 H11 Br N3 O3 Re
• Calculated formula: C17 H11 Br N3 O3 Re
• SMILES: [Re]1(C#[O])(C#[O])(C#[O])(Br)=C2N(C=CN2c2[n]1cccc2)c1ccccc1
• Title of publication: The photochemistry of rhenium(i) tricarbonyl N-heterocyclic carbene complexes.
• Authors of publication: Vaughan, Jamila G.; Reid, Brodie L.; Ramchandani, Sushil; Wright, Phillip J.; Muzzioli, Sara; Skelton, Brian W.; Raiteri, Paolo; Brown, David H.; Stagni, Stefano; Massi, Massimiliano
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 39
• Pages of publication: 14100 - 14114
• a: 11.7834 ± 0.0003 Å
• b: 8.4832 ± 0.0003 Å
• c: 17.0208 ± 0.0006 Å
• α: 90°
• β: 96.719 ± 0.003°
• γ: 90°
• Cell volume: 1689.73 ± 0.1 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: 0.0409
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0591
• Weighted residual factors for all reflections included in the refinement: 0.0617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No