Information card for entry 4064333

Structure parameters

• Formula: C31 H23 Br N2 O3 P Re
• Calculated formula: C31 H23 Br N2 O3 P Re
• SMILES: [Re]1(Br)([n]2ccccc2c2[n]1c(P(c1ccccc1)c1ccccc1)ccc2)(C#[O])(C#[O])C#[O].c1ccccc1
• 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: 14.7064 ± 0.0006 Å
• b: 10.7257 ± 0.0004 Å
• c: 18.0072 ± 0.0007 Å
• α: 90°
• β: 92.959 ± 0.002°
• γ: 90°
• Cell volume: 2836.6 ± 0.19 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: 0.0452
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0426
• Weighted residual factors for all reflections included in the refinement: 0.0439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.523
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No