Information card for entry 7042818

Structure parameters

• Formula: C46 H45 B Fe2 P2 Sn
• Calculated formula: C46 H45 B Fe2 P2 Sn
• SMILES: [Sn]([c]12[cH]3[Fe]4567891([c]2([P]([BH3])(c1ccccc1)c1ccccc1)[cH]4[cH]35)[cH]1[cH]6[cH]7[cH]8[cH]91)(C)(C)[c]12[Fe]3456789([c]1(P(c1ccccc1)c1ccccc1)[cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91
• Title of publication: Planar-chiral ferrocenylphosphine-borane complexes featuring agostic-type B‒H⋯E (E = Hg, Sn) interactions
• Authors of publication: Tagne Kuate, Alain C.; Lalancette, Roger A.; Jäkle, F.
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 10.878 ± 0.0002 Å
• b: 17.5543 ± 0.0004 Å
• c: 20.7334 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3959.16 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0223
• Residual factor for significantly intense reflections: 0.0207
• Weighted residual factors for significantly intense reflections: 0.0432
• Weighted residual factors for all reflections included in the refinement: 0.0435
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No