Information card for entry 4103380

Structure parameters

• Formula: C45 H33 Cl6 Mn N4 O4
• Calculated formula: C45 H33 Cl6 Mn N4 O4
• SMILES: [Mn]123(n4c5ccc4C(=c4[n]1c(cc4)C(=c1n2c(cc1)=C(c1n3c5cc1)c1c(Cl)cccc1Cl)c1c(Cl)cccc1Cl)c1c(Cl)cccc1Cl)[O]=C(OCC)C.O=C(OCC)C
• Title of publication: Oxygen Atom Transfer Reactions from Isolated (Oxo)manganese(V) Corroles to Sulfides
• Authors of publication: Anil Kumar; Israel Goldberg; Mark Botoshansky; Yekaterina Buchman; Zeev Gross
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 15233 - 15245
• a: 38.806 ± 0.008 Å
• b: 15.342 ± 0.003 Å
• c: 14.647 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8720 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1274
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1662
• Weighted residual factors for all reflections included in the refinement: 0.1872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No