Information card for entry 7119183

Structure parameters

• Formula: C16 H21 B Fe O2
• Calculated formula: C16 H21 B Fe O2
• SMILES: [Fe]12345678([c]9(B%10OC(C(O%10)(C)C)(C)C)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Synergistic effects in ambiphilic phosphino-borane catalysts for the hydroboration of CO2
• Authors of publication: Anis Tlili; Arnaud Voituriez; Angela Marinetti; Pierre Thuery; Thibault Cantat
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 7553
• a: 12.7414 ± 0.0005 Å
• b: 7.5452 ± 0.0003 Å
• c: 15.8499 ± 0.0007 Å
• α: 90°
• β: 104.524 ± 0.003°
• γ: 90°
• Cell volume: 1475.06 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0432
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No