Information card for entry 7042821

Structure parameters

• Formula: C22 H21 B Cl Fe Hg P
• Calculated formula: C22 H21 B Cl Fe Hg P
• SMILES: [Hg](Cl)[c]12[c]3([Fe]4567891([cH]1[cH]6[cH]8[cH]7[cH]41)[cH]2[cH]5[cH]39)[P](c1ccccc1)([BH3])c1ccccc1
• 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: 15.7369 ± 0.0008 Å
• b: 15.0095 ± 0.0007 Å
• c: 17.5758 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4151.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0256
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.0667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No