Information card for entry 4074768

Structure parameters

• Formula: C45 H42 Br3 N12 O12 Re3
• Calculated formula: C45 H42 Br3 N12 O12 Re3
• SMILES: [Re]1(Br)(C#[O])(C#[O])(C#[O])[n]2cccn2C(c2cc(C3n4ccc[n]4[Re](Br)(C#[O])(C#[O])(C#[O])[n]4cccn34)cc(C3n4ccc[n]4[Re](Br)(C#[O])(C#[O])(C#[O])[n]4cccn34)c2)n2ccc[n]12.O=C(C)C.O=C(C)C.O=C(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: 10.6215 ± 0.0005 Å
• b: 14.1987 ± 0.0007 Å
• c: 36.1523 ± 0.0017 Å
• α: 90°
• β: 92.756 ± 0.001°
• γ: 90°
• Cell volume: 5445.9 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No