Information card for entry 7110507

Structure parameters

• Formula: C49 H54 Cl3 Mn N4 O8
• Calculated formula: C49 H52 Cl3 Mn N4 O8
• Title of publication: Antagonistic metal-directed inductions in catalytic asymmetric aziridination by manganese and iron tetramethylchiroporphyrins
• Authors of publication: Simonato, Jean-Pierre; Pécaut, Jacques; Marchon, Jean-Claude; Robert Scheidt, W.
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 11
• Pages of publication: 989
• a: 13.28 ± 0.002 Å
• b: 13.28 ± 0.002 Å
• c: 26.529 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4678.6 ± 1.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for all reflections: 0.1277
• Weighted residual factors for significantly intense reflections: 0.123
• Goodness-of-fit parameter for all reflections: 1.034
• Goodness-of-fit parameter for significantly intense reflections: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No