Information card for entry 7703524

Structure parameters

• Formula: C15 H9 Br N3 O3 Re
• Calculated formula: C15 H9 Br N3 O3 Re
• SMILES: c1cccc2c[n+]3c(n12)[Re](C#[O])(C#[O])(C#[O])([n]1c3cccc1)Br
• Title of publication: Red-emitting neutral rhenium(i) complexes bearing a pyridyl pyridoannelated N-heterocyclic carbene.
• Authors of publication: Bonfiglio, Anna; Magra, Kévin; Cebrián, Cristina; Polo, Federico; Gros, Philippe C.; Mercandelli, Pierluigi; Mauro, Matteo
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 10
• Pages of publication: 3102 - 3111
• a: 6.7338 ± 0.0003 Å
• b: 10.8986 ± 0.0004 Å
• c: 11.312 ± 0.0005 Å
• α: 88.791 ± 0.001°
• β: 76.48 ± 0.001°
• γ: 72.144 ± 0.001°
• Cell volume: 767.14 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0342
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0621
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No