Information card for entry 4516706

Structure parameters

• Formula: C39 H32 B Cl2 F4 Fe N O3 P2
• Calculated formula: C39 H32 B Cl2 F4 Fe N O3 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: 16.7984 ± 0.0008 Å
• b: 13.6152 ± 0.0007 Å
• c: 16.9579 ± 0.0009 Å
• α: 90°
• β: 103.928 ± 0.003°
• γ: 90°
• Cell volume: 3764.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• 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: 0.0713
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No