Information card for entry 4064334

Structure parameters

• Formula: C26 H17 Br N2 O4 P Re
• Calculated formula: C26 H17 Br N2 O4 P Re
• SMILES: [Re](Br)([P](c1nc(ccc1)c1ncccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Heterobimetallic Complexes of Rhenium and Zinc: Potential Catalysts for Homogeneous Syngas Conversion
• Authors of publication: West, Nathan M.; Labinger, Jay A.; Bercaw, John E.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 10
• Pages of publication: 2690
• a: 11.2751 ± 0.0005 Å
• b: 14.2689 ± 0.0006 Å
• c: 30.2884 ± 0.0014 Å
• α: 90°
• β: 98.082 ± 0.002°
• γ: 90°
• Cell volume: 4824.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0544
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0398
• Weighted residual factors for all reflections included in the refinement: 0.0422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.326
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No