Information card for entry 4077377

Structure parameters

• Formula: C16 H19 B F2 Fe O2 P2
• Calculated formula: C16 H19 B F2 Fe O2 P2
• SMILES: [Fe]12345678([P]9[CH]1=[C]2([C]3(=[CH]49)C)C)[P]1[C]5(=[C]6([C]7(=[CH]81)C)C)C1=CC(=[O][B](O1)(F)F)C
• Title of publication: Direct Acetoacetylation of Ferrocene and a 1,1‘-Diphosphaferrocene
• Authors of publication: Plażuk, Damian; Kłys, Arkadiusz; Zakrzewski, Janusz; Rybarczyk-Pirek, Agnieszka; Olszak, Tomasz A.
• Journal of publication: Organometallics
• Year of publication: 2001
• Journal volume: 20
• Journal issue: 22
• Pages of publication: 4448
• a: 12.2294 ± 0.0009 Å
• b: 11.2742 ± 0.0009 Å
• c: 13.537 ± 0.0007 Å
• α: 90°
• β: 110.445 ± 0.005°
• γ: 90°
• Cell volume: 1748.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0955
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 0.851
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No