Information card for entry 4071724

Structure parameters

• Formula: C14 H16 Fe
• Calculated formula: C14 H16 Fe
• SMILES: [Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)C(C)CC[c]15[cH]6[cH]7[cH]8[cH]91
• Title of publication: Heterolytic Cleavage of Dihydrogen by Frustrated Lewis Pairs Derived from α-(Dimesitylphosphino)ferrocenes and B(C6F5)3†
• Authors of publication: Huber, Dominique P.; Kehr, Gerald; Bergander, Klaus; Fröhlich, Roland; Erker, Gerhard; Tanino, Soichiro; Ohki, Yasuhiro; Tatsumi, Kazuyuki
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 20
• Pages of publication: 5279
• a: 9.8523 ± 0.0004 Å
• b: 7.6564 ± 0.0003 Å
• c: 15.4974 ± 0.0007 Å
• α: 90°
• β: 106.337 ± 0.002°
• γ: 90°
• Cell volume: 1121.82 ± 0.08 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 3
• 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: 0.1184
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No