Information card for entry 4073634

Structure parameters

• Formula: C15 H28 B10 Fe N P
• Calculated formula: C15 H28 B10 Fe N P
• SMILES: [Fe]12345678([c]9(P[C]%10%11%12%13[CH]%14%15%16[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: 7.1778 ± 0.0008 Å
• b: 15.9142 ± 0.0018 Å
• c: 19.423 ± 0.002 Å
• α: 90°
• β: 90.792 ± 0.002°
• γ: 90°
• Cell volume: 2218.5 ± 0.4 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• 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: 0.0819
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No