Information card for entry 1574262

Structure parameters

• Formula: C100 H127 B Cl Ge2 O3
• Calculated formula: C100 H126 B Cl Ge2 O3
• SMILES: [Ge@@]12(C=C(c3ccccc3)[B@@]2([Ge@@](Cl)(c2c3Oc4c1cccc4C(c3ccc2)(C)C)c1c(cccc1c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C)C#[O])c1c(cccc1c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C.O(CC)CC.[Ge@]12(C=C(c3ccccc3)[B@]2([Ge@](Cl)(c2c3Oc4c1cccc4C(c3ccc2)(C)C)c1c(cccc1c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C)C#[O])c1c(cccc1c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C.O(CC)CC
• Title of publication: Boradigermaallyl: inhibition of CH bond activation by borane CO adduct formation followed by CO insertion
• Authors of publication: Kern, Ralf H.; Hiller, Noemi; Eichele, Klaus; Schubert, Hartmut; Tönshoff, Christina; Bettinger, Holger F.; Wesemann, Lars
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 18
• Pages of publication: 7759 - 7765
• a: 14.1976 ± 0.0003 Å
• b: 14.5282 ± 0.0003 Å
• c: 22.8599 ± 0.0004 Å
• α: 87.845 ± 0.001°
• β: 74.458 ± 0.001°
• γ: 75.249 ± 0.001°
• Cell volume: 4390.7 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0895
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No