Information card for entry 7001390

Structure parameters

• Formula: C9 H11 Mn N4 O3 S
• Calculated formula: C9 H11 Mn N4 O3 S
• SMILES: [Mn]1(Sc2ncccn2)([NH2]CC[NH2]1)(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: 8.9273 ± 0.0002 Å
• b: 12.1119 ± 0.0002 Å
• c: 12.5169 ± 0.0002 Å
• α: 90°
• β: 98.614 ± 0.001°
• γ: 90°
• Cell volume: 1338.14 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0557
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No