Information card for entry 4074764

Structure parameters

• Formula: C30 H24 Br N12 O3 Re
• Calculated formula: C30 H24 Br N12 O3 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
• 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: 15.0739 ± 0.0009 Å
• b: 11.7336 ± 0.0007 Å
• c: 18.0498 ± 0.0011 Å
• α: 90°
• β: 92.778 ± 0.001°
• γ: 90°
• Cell volume: 3188.7 ± 0.3 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: 0.0286
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No