Information card for entry 7115160

Structure parameters

• Formula: C55 H23 F15 Mn N4 O P
• Calculated formula: C55 H23 F15 Mn N4 O P
• SMILES: [Mn]123([O]=P(c4ccccc4)(c4ccccc4)c4ccccc4)n4c5ccc4=C(c4[n]1c(cc4)=C(c1n2c(cc1)c1n3c(cc1)C=5c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: High-field (high-frequency) EPR spectroscopy and structural characterization of a novel manganese(iii) corrole
• Authors of publication: Bendix, Jesper; Gray, Harry B.; Golubkov, Galina; Gross, Zeev
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 19
• Pages of publication: 1957
• a: 13.8826 ± 0.0015 Å
• b: 12.8019 ± 0.0014 Å
• c: 25.952 ± 0.003 Å
• α: 90°
• β: 100.306 ± 0.002°
• γ: 90°
• Cell volume: 4537.9 ± 0.9 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 7
• 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: 0.1167
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0628
• Weighted residual factors for all reflections included in the refinement: 0.0754
• Goodness-of-fit parameter for all reflections included in the refinement: 0.857
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No