Information card for entry 4346762

Structure parameters

• Formula: C21 H13 Cl4 N2 O4 Re
• Calculated formula: C21 H13 Cl4 N2 O4 Re
• SMILES: [Re]1([N](c2c(Cl)cccc2Cl)=C(C=C(N1c1c(Cl)cccc1Cl)C)C)(C#[O])(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: 8.053 ± 0.0004 Å
• b: 22.6109 ± 0.0011 Å
• c: 12.7831 ± 0.0007 Å
• α: 90°
• β: 95.891 ± 0.0017°
• γ: 90°
• Cell volume: 2315.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0145
• Residual factor for significantly intense reflections: 0.0139
• Weighted residual factors for significantly intense reflections: 0.0308
• Weighted residual factors for all reflections included in the refinement: 0.031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.207
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No