Information card for entry 4074765

Structure parameters

• Formula: C33 H30 Br N12 O4 Re
• Calculated formula: C33 H30 Br N12 O4 Re
• SMILES: [Re]1(Br)(C#[O])(C#[O])(C#[O])[n]2cccn2C(c2cc(C(n3cccn3)n3cccn3)cc(C(n3cccn3)n3cccn3)c2)n2ccc[n]12.C(=O)(C)C
• Title of publication: Controlling the Addition of Metal Centers to a Bis(pyrazolyl)methane Starburst Ligand: Direct Routes to Mono-, Bi-, and Trimetallic Rhenium(I) Complexes
• Authors of publication: Reger, Daniel L.; Watson, Russell P.; Smith, Mark D.; Pellechia, Perry J.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 3
• Pages of publication: 743
• a: 22.5279 ± 0.0012 Å
• b: 12.8446 ± 0.0007 Å
• c: 25.4675 ± 0.0014 Å
• α: 90°
• β: 103.598 ± 0.001°
• γ: 90°
• Cell volume: 7162.8 ± 0.7 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0293
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0562
• Weighted residual factors for all reflections included in the refinement: 0.0581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No