Information card for entry 4516707

Structure parameters

• Formula: C40 H34 B Cl3 F4 Fe N2 O2 P2
• Calculated formula: C40 H34 B Cl3 F4 Fe N2 O2 P2
• Title of publication: A Redox-Neutral Fe-Catalyzed Cycloisomerization of Enyne Acetates
• Authors of publication: Teske, Johannes; Plietker, Bernd
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 7148
• a: 12.2695 ± 0.0007 Å
• b: 12.9467 ± 0.0007 Å
• c: 14.1404 ± 0.0008 Å
• α: 78.636 ± 0.003°
• β: 69.027 ± 0.003°
• γ: 83.561 ± 0.003°
• Cell volume: 2054.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0846
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No