Information card for entry 4064335

Structure parameters

• Formula: C27 H20 Cl2 N2 O4 P Re Zn
• Calculated formula: C27 H20 Cl2 N2 O4 P Re Zn
• SMILES: [Re]12([Cl][Zn](Cl)([O]=C2C)[n]2ccccc2c2nc([P]1(c1ccccc1)c1ccccc1)ccc2)(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: 8.791 ± 0.0005 Å
• b: 11.3904 ± 0.0007 Å
• c: 13.8593 ± 0.0008 Å
• α: 81.394 ± 0.004°
• β: 79.674 ± 0.004°
• γ: 87.302 ± 0.004°
• Cell volume: 1349.63 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0452
• Weighted residual factors for all reflections included in the refinement: 0.0466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.343
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No