Information card for entry 7130050

Structure parameters

• Formula: C42 H55 N2 O P Zn
• Calculated formula: C42 H55 N2 O P Zn
• SMILES: [Zn@]12(Oc3c(C(C)(C)C)cc(cc3C[NH]1[C@H]1[C@H]([NH]2Cc2c(P(c3ccccc3)c3ccccc3)cccc2)CCCC1)C(C)(C)C)CC.[Zn@@]12(Oc3c(C(C)(C)C)cc(cc3C[NH]1[C@@H]1[C@@H]([NH]2Cc2c(P(c3ccccc3)c3ccccc3)cccc2)CCCC1)C(C)(C)C)CC
• Title of publication: Thermally stable zinc hydride catalyst for hydrosilylation of CO2 to silyl formate at atmospheric pressure
• Authors of publication: Baalbaki, Hassan A.; Shu, Julia; Nyamayaro, Kudzanai; Jung, Hyuk-Joon; Mehrkhodavandi, Parisa
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 8.0842 ± 0.0008 Å
• b: 23.079 ± 0.002 Å
• c: 20.076 ± 0.002 Å
• α: 90°
• β: 92.997 ± 0.003°
• γ: 90°
• Cell volume: 3740.6 ± 0.6 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 6
• 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: 0.0515
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No