Information card for entry 4346760

Structure parameters

• Formula: C20 H14 Br Cl4 N2 O3 Re
• Calculated formula: C20 H14 Br Cl4 N2 O3 Re
• SMILES: [Re]1(Br)([N](c2c(Cl)cccc2Cl)=C(CC(=[N]1c1c(Cl)cccc1Cl)C)C)(C#[O])(C#[O])C#[O]
• Title of publication: Intramolecular C-C Bond Coupling of Nitriles to a Diimine Ligand in Group 7 Metal Tricarbonyl Complexes.
• Authors of publication: Yempally, Veeranna; Fan, Wai Yip; Arndtsen, Bruce A.; Bengali, Ashfaq A.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 23
• Pages of publication: 11441 - 11449
• a: 16.0103 ± 0.0019 Å
• b: 21.257 ± 0.003 Å
• c: 16.294 ± 0.0019 Å
• α: 90°
• β: 118.926 ± 0.002°
• γ: 90°
• Cell volume: 4853.5 ± 1.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 7
• 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: 0.0334
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0591
• Weighted residual factors for all reflections included in the refinement: 0.0613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No