Information card for entry 4103378

Structure parameters

• Formula: C41 H8 Br8 F15 Mn N4 O2
• Calculated formula: C41 H8 Br8 F15 Mn N4 O2
• SMILES: [Mn]123(n4c5c(Br)c(Br)c4C(=c4c(Br)c(Br)c(C(=c6c(Br)c(Br)c(=C(c7c(Br)c(Br)c5n37)c3c(F)c(F)c(F)c(F)c3F)n26)c2c(F)c(F)c(F)c(F)c2F)[n]14)c1c(F)c(F)c(F)c(F)c1F)[O]=C(C)OCC
• 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: 23.237 ± 0.001 Å
• b: 7.4218 ± 0.0004 Å
• c: 32.1102 ± 0.0016 Å
• α: 90°
• β: 107.732 ± 0.002°
• γ: 90°
• Cell volume: 5274.6 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• 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: 0.1094
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No