Information card for entry 4341229

Structure parameters

• Formula: C23 H20 Cl3 N4 O6 Re
• Calculated formula: C23 H20 Cl3 N4 O6 Re
• SMILES: [Re]1(Cl)(C#[O])([n]2c(N3C=CN(C=13)CC(=O)NCC(=O)OCc1ccccc1)cccc2)(C#[O])C#[O].ClCCl
• Title of publication: Rhenium and technetium tricarbonyl complexes of N-heterocyclic carbene ligands.
• Authors of publication: Chan, Chung Ying; Pellegrini, Paul A.; Greguric, Ivan; Barnard, Peter J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 20
• Pages of publication: 10862 - 10873
• a: 11.0289 ± 0.0006 Å
• b: 11.6045 ± 0.0003 Å
• c: 24.5642 ± 0.0014 Å
• α: 90°
• β: 123.138 ± 0.008°
• γ: 90°
• Cell volume: 2632.5 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• 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: 0.0257
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for significantly intense reflections: 0.0449
• Weighted residual factors for all reflections included in the refinement: 0.047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No