Information card for entry 4073635

Structure parameters

• Formula: C16 H30 B10 Fe N O P
• Calculated formula: C16 H30 B10 Fe N O P
• SMILES: [Fe]12345678([c]9([c]1([cH]2[cH]3[cH]49)CN(C)C)P(OC)[C]1234[CH]9%10%11[BH]%12%13%14[BH]%15%16%17[BH]%18%19%20[BH]%211([BH]29%12[BH]%13%15%18%21)[BH]13%19[BH]2%16%20[BH]%10%14%17[BH]4%1112)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Stereoselective Synthesis ofortho-Carbaborane-ContainingP-Chiral Phosphanylferrocenes†
• Authors of publication: Tschirschwitz, Steffen; Lönnecke, Peter; Hey-Hawkins, Evamarie
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 19
• Pages of publication: 4715
• a: 10.0871 ± 0.0017 Å
• b: 8.615 ± 0.002 Å
• c: 26.168 ± 0.003 Å
• α: 90°
• β: 91.834 ± 0.011°
• γ: 90°
• Cell volume: 2272.8 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.079
• 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