Information card for entry 4341225

Structure parameters

• Formula: C23 H16 N3 O5 Re
• Calculated formula: C23 H16 N3 O5 Re
• SMILES: [Re]1(OC(=O)c2ccccc2)([n]2c(N3C=1N(C)c1ccccc31)cccc2)(C#[O])(C#[O])C#[O]
• 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: 10.5678 ± 0.0008 Å
• b: 18.9447 ± 0.0012 Å
• c: 10.8217 ± 0.0008 Å
• α: 90°
• β: 107.595 ± 0.009°
• γ: 90°
• Cell volume: 2065.2 ± 0.3 ų
• Cell temperature: 173.22 K
• Ambient diffraction temperature: 173.22 K
• Number of distinct elements: 5
• 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: 0.0653
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1373
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.239
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No