Information card for entry 2020605

Structure parameters

• Chemical name: Bromidotricarbonyl(5-{[tris(pyrazol-1-yl)methoxy]methyl}-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')rhenium(I)
• Formula: C25 H20 Br N8 O4 Re
• Calculated formula: C25 H20 Br N8 O4 Re
• SMILES: [Re]1(Br)(C#[O])(C#[O])(C#[O])[n]2ccccc2c2ccc(COCC(n3cccn3)(n3cccn3)n3cccn3)c[n]12
• Title of publication: Silver(I) and rhenium(I) metal complexes of a 2,2'-bipyridine-functionalized third-generation tris(pyrazolyl)methane ligand
• Authors of publication: Semeniuc, Radu F.; Reger, Daniel L.; Smith, Mark D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 11
• Pages of publication: 826 - 831
• a: 8.8322 ± 0.0005 Å
• b: 11.4361 ± 0.0007 Å
• c: 14.4346 ± 0.0009 Å
• α: 67.708 ± 0.001°
• β: 73.552 ± 0.001°
• γ: 89.664 ± 0.001°
• Cell volume: 1285.31 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0519
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes