Information card for entry 4071723

Structure parameters

• Formula: C32 H37 Fe P
• Calculated formula: C32 H37 Fe P
• SMILES: [Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)[C@H](C)C[C@@H](P(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[c]15[cH]6[cH]7[cH]8[cH]91.[Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)[C@@H](C)C[C@H](P(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[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: 15.499 ± 0.0002 Å
• b: 15.257 ± 0.0002 Å
• c: 22.8414 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5401.27 ± 0.12 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1085
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No