Information card for entry 4070725

Structure parameters

• Formula: C31 H46 B F2 Fe K O6 Sn
• Calculated formula: C31 H46 B F2 Fe K O6 Sn
• SMILES: [B]1([F][K]23456([O]7CC[O]3CC[O]4CC[O]5CC[O]6CC[O]2CC7)[F]1)([c]12[c]3([Fe]4567891([cH]2[cH]4[cH]35)[cH]1[cH]9[cH]8[cH]7[cH]61)[Sn](C)(C)c1ccccc1)C
• Title of publication: Fluoride-Promoted Aryl and Allyl Migration from Boron to Tin in 1-Stannyl-2-borylferrocenes
• Authors of publication: Boshra, Ramez; Doshi, Ami; Jäkle, Frieder
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 7
• Pages of publication: 1534
• a: 10.6477 ± 0.0003 Å
• b: 13.3122 ± 0.0003 Å
• c: 24.4814 ± 0.0006 Å
• α: 90°
• β: 93.176 ± 0.001°
• γ: 90°
• Cell volume: 3464.77 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0344
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No