Information card for entry 7028097

Structure parameters

• Chemical name: Rhenium(I)tetracarbonyl(4-methyl-2phenylpyridinate)
• Formula: C16 H10 N O4 Re
• Calculated formula: C16 H10 N O4 Re
• SMILES: [Re]1([n]2c(c(ccc2)C)c2c1cccc2)(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Influence of electron donor and acceptor substituents on the excited state properties of rhenium(I) tetracarbonyl chelate complexes
• Authors of publication: Vanhelmont, Frederik W. M.; Rajasekharan, Melath V.; Güdel, Hans U.; Capelli, Silvia C.; Hauser, Jürg; Bürgi, Hans-Beat
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1998
• Journal issue: 17
• Pages of publication: 2893
• a: 12.349 ± 0.001 Å
• b: 12.966 ± 0.001 Å
• c: 19.607 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3139.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0569
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.308
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No