Information card for entry 7036516

Structure parameters

• Formula: C18 H14 Cl Mn N4 O2
• Calculated formula: C18 H14 Cl Mn N4 O2
• SMILES: [Mn]12(Cl)(Oc3ccccc3c3[n]1[nH]cc3)Oc1ccccc1c1[n]2[nH]cc1
• Title of publication: Reusable manganese compounds containing pyrazole-based ligands for olefin epoxidation reactions.
• Authors of publication: Manrique, Ester; Poater, Albert; Fontrodona, Xavier; Solà, Miquel; Rodríguez, Montserrat; Romero, Isabel
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 40
• Pages of publication: 17529 - 17543
• a: 12.183 ± 0.004 Å
• b: 7.422 ± 0.003 Å
• c: 18.732 ± 0.007 Å
• α: 90°
• β: 96.061 ± 0.006°
• γ: 90°
• Cell volume: 1684.3 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0877
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No