Information card for entry 4073633

Structure parameters

• Formula: C28 H42 B10 Cl2 Fe2 N2 P2
• Calculated formula: C28 H42 B10 Cl2 Fe2 N2 P2
• SMILES: [Fe]12345678([c]9(P(Cl)[C]%10%11%12%13[C]%14%15%16(P(Cl)[c]%17%18[cH]%19[Fe]%20%21%22%23%24%25%17([c]%18([cH]%20[cH]%19%21)CN(C)C)[cH]%17[cH]%25[cH]%24[cH]%23[cH]%22%17)[BH]%17%18%11[BH]%11%19%10[BH]%10%20%17[BH]%17%21%11[BH]%11%12%19[BH]%12%19%21[BH]%21%20%17[BH]%14%18%10[BH]%16%19%21[BH]%13%15%11%12)[c]1([cH]2[cH]3[cH]49)CN(C)C)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 10.2 ± 0.0008 Å
• b: 11.8589 ± 0.0009 Å
• c: 15.5906 ± 0.0012 Å
• α: 73.318 ± 0.002°
• β: 84.707 ± 0.001°
• γ: 80.77 ± 0.001°
• Cell volume: 1781 ± 0.2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No