Information card for entry 4073636

Structure parameters

• Formula: C17 H32 B10 Fe N O P
• Calculated formula: C17 H32 B10 Fe N O P
• SMILES: [Fe]12345678([c]9(P(OCC)[C]%10%11%12%13[BH]%14%15%16[BH]%17%18%19[BH]%20%21%22[BH]%23%24%17[BH]%17%14%18[BH]%14%18%24[BH]%24%21%23[BH]%10%20([BH]%12%18%24[BH]%11%15%17%14)[CH]%13%16%19%22)[c]1([cH]2[cH]3[cH]49)CN(C)C)[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: 10.1289 ± 0.0006 Å
• b: 13.2285 ± 0.0008 Å
• c: 36.317 ± 0.002 Å
• α: 90°
• β: 91.085 ± 0.005°
• γ: 90°
• Cell volume: 4865.2 ± 0.5 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0951
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.248
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No