Information card for entry 4071722

Structure parameters

• Formula: C30 H35 Fe P
• Calculated formula: C30 H35 Fe P
• SMILES: [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[c]1([cH]8[cH]7[cH]6[cH]51)C(C)P(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• 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: 7.4493 ± 0.0002 Å
• b: 12.5125 ± 0.0003 Å
• c: 14.4119 ± 0.0004 Å
• α: 71.541 ± 0.002°
• β: 85.738 ± 0.001°
• γ: 77.417 ± 0.001°
• Cell volume: 1243.59 ± 0.06 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1245
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No