Information card for entry 4341223

Structure parameters

• Formula: C12 H9 Cl N3 O3 Re
• Calculated formula: C12 H9 Cl N3 O3 Re
• SMILES: [Re]1(=C2N(C=CN2C)c2[n]1cccc2)(Cl)(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: 14.346 ± 0.003 Å
• b: 10.415 ± 0.002 Å
• c: 9.0037 ± 0.0018 Å
• α: 90°
• β: 90.91 ± 0.03°
• γ: 90°
• Cell volume: 1345.1 ± 0.5 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: 0.0473
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No