Information card for entry 7001393

Structure parameters

• Formula: C19 H11 N4 O3 Re S
• Calculated formula: C19 H11 N4 O3 Re S
• SMILES: [Re]1(Sc2ncccn2)([n]2cccc3ccc4ccc[n]1c4c23)(C#[O])(C#[O])C#[O]
• Title of publication: Synthesis, structure and reactivity of tetranuclear square-type complexes of rhenium and manganese bearing pyrimidine-2-thiolate (pymS) ligands: versatile and efficient precursors for mono- and polynuclear compounds containing M(CO)3 (M = Re, Mn) fragments
• Authors of publication: Kabir, S. E.; Alam, J.; Ghosh, S.; Kundu, K.; Hogarth, G.; Tocher, D. A.; Hossain, G. M. G.; Roesky, H. W.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 23
• Pages of publication: 4458 - 4467
• a: 7.3136 ± 0.0002 Å
• b: 13.315 ± 0.0004 Å
• c: 18.5088 ± 0.0006 Å
• α: 90°
• β: 96.4548 ± 0.0016°
• γ: 90°
• Cell volume: 1790.97 ± 0.09 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0795
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No