Information card for entry 4073632

Structure parameters

• Formula: C16 H29 B10 Cl Fe N P
• Calculated formula: C16 H29 B10 Cl Fe N P
• SMILES: [Fe]12345678([c]9(P(Cl)[C]%10%11%12%13[CH]%14%15%16[BH]%17%18%19[BH]%20%21%14[BH]%14%22%17[BH]%17%23%18[BH]%10%15%19[BH]%10%12%23[BH]%12%22%17[BH]%15%21%14[BH]%11%16%20[BH]%13%10%12%15)[c]1([cH]2[cH]3[cH]49)[C@@H](N(C)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: 7.3494 ± 0.0003 Å
• b: 17.3675 ± 0.0007 Å
• c: 18.568 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2370.03 ± 0.17 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.25
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No