Information card for entry 4064749

Structure parameters

• Formula: C13 H8 N O3 Re
• Calculated formula: C13 H8 N O3 Re
• SMILES: [Re]1234(C#[O])(C#[O])(C#[O])[cH]5[cH]1[c]2([cH]3[cH]45)c1ccccn1
• Title of publication: A New Cyclometalation Motif: Synthesis, Characterization, Structures, and Reactivity of Pallada- and Platinacycles with a Bidentate {C(sp2,cyrhetrene),N}−Ligand
• Authors of publication: Cautivo, Teresa; Klahn, Hugo; Godoy, Fernando; López, Concepción; Font-Bardía, Mercè; Calvet, Teresa; Gutierrez-Puebla, Enrique; Monge, Angeles
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 21
• Pages of publication: 5578
• a: 11.026 ± 0.0006 Å
• b: 8.3465 ± 0.0004 Å
• c: 13.8932 ± 0.0007 Å
• α: 90°
• β: 107.592 ± 0.001°
• γ: 90°
• Cell volume: 1218.78 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0399
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No