Information card for entry 4077376

Structure parameters

• Formula: C14 H13 B F2 Fe O2
• Calculated formula: C14 H13 B F2 Fe O2
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[cH]7[cH]6[cH]51C1=[O][B](OC(=C1)C)(F)F
• 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: 10.502 ± 0.0005 Å
• b: 10.1884 ± 0.0005 Å
• c: 12.8778 ± 0.0006 Å
• α: 90°
• β: 105.341 ± 0.004°
• γ: 90°
• Cell volume: 1328.81 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1145
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 0.843
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No