Information card for entry 4066336

Structure parameters

• Formula: C39 H40 Fe N O2 P3
• Calculated formula: C39 H40 Fe N O2 P3
• SMILES: [Fe]12345678([c]9(P(OC)OC)[c]1([c]2([cH]3[cH]49)P(c1ccccc1)c1ccccc1)CN(C)C)[c]1(P(c2ccccc2)c2ccccc2)[cH]5[cH]6[cH]7[cH]81
• Title of publication: Synthesis of Racemic Aminoalkylferrocenyldichlorophosphanes and -dialkylphosphonites and Their Conversion to Primary Phosphanes†
• Authors of publication: Limburg, Carolin; Lönnecke, Peter; Gómez-Ruiz, Santiago; Hey-Hawkins, Evamarie
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 21
• Pages of publication: 5427
• a: 12.8067 ± 0.0003 Å
• b: 16.407 ± 0.0005 Å
• c: 17.0077 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3573.65 ± 0.16 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• 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: 0.0566
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0475
• Weighted residual factors for all reflections included in the refinement: 0.05
• Goodness-of-fit parameter for all reflections included in the refinement: 0.788
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No