Information card for entry 4120640

Structure parameters

• Formula: C34 H41 Fe O3 P
• Calculated formula: C34 H41 Fe O3 P
• SMILES: [Fe]12345678([c]9([c]1([cH]2[cH]3[cH]49)[C@@H]1O[C@@H](CCO1)COC)P(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Internal Adduct Formation of Active Intramolecular C4-bridged Frustrated Phosphane/Borane Lewis Pairs.
• Authors of publication: Wang, Xiaowu; Kehr, Gerald; Daniliuc, Constantin G.; Erker, Gerhard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 8
• Pages of publication: 3293
• a: 11.3753 ± 0.0002 Å
• b: 14.52 ± 0.0002 Å
• c: 17.6399 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2913.57 ± 0.08 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• 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: 0.0455
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No