Information card for entry 2311441

Structure parameters

• Chemical name: <i>fac</i>-Tricarbonylchloridobis(4-hydroxypyridine)rhenium(I)‒\ pyridin-4(1<i>H</i>)-one (1/1)
• Formula: C18 H15 Cl N3 O6 Re
• Calculated formula: C18 H15 Cl N3 O6 Re
• SMILES: [Re](Cl)([n]1ccc(O)cc1)([n]1ccc(O)cc1)(C#[O])(C#[O])C#[O].O=C1C=CNC=C1
• Title of publication: Crystal structure of <i>fac</i>-tri-carbonyl-chlorido-bis-(4-hy-droxy-pyridine)-rhenium(I)-pyridin-4(1<i>H</i>)-one (1/1).
• Authors of publication: Argibay-Otero, Saray; Carballo, Rosa; Vázquez-López, Ezequiel M
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 10
• Pages of publication: 1551 - 1554
• a: 7.5235 ± 0.0013 Å
• b: 11.717 ± 0.002 Å
• c: 13.644 ± 0.002 Å
• α: 66.694 ± 0.004°
• β: 78.757 ± 0.004°
• γ: 81.374 ± 0.004°
• Cell volume: 1079.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.347
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No