Information card for entry 2213037

Structure parameters

• Common name: diphenylphosphinoferrocene
• Chemical name: 2,6-Bis({rac-1-[2-(diphenylphosphino)ferrocenyl]ethyl}aminocarbonyl)pyridine
• Formula: C55 H49 Fe2 N3 O2 P2
• Calculated formula: C55 H49 Fe2 N3 O2 P2
• SMILES: [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[c]8(P(c2ccccc2)c2ccccc2)[c]7([cH]6[cH]51)C(NC(=O)c1nc(ccc1)C(=O)NC(C)[c]12[cH]3[Fe]4567891([c]2(P(c1ccccc1)c1ccccc1)[cH]4[cH]35)[cH]1[cH]6[cH]7[cH]8[cH]91)C
• Title of publication: 2,6-Bis({<i>rac</i>-1-[2-(diphenylphosphino)ferrocenyl]ethyl}aminocarbonyl)pyridine
• Authors of publication: Reddy, Pattubala A. N.; Nasiruzzaman Sk. Md; Kim, Tae-Jeong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: m971 - m972
• a: 13.0367 ± 0.0006 Å
• b: 18.1046 ± 0.0008 Å
• c: 19.9474 ± 0.0009 Å
• α: 90°
• β: 98.503 ± 0.001°
• γ: 90°
• Cell volume: 4656.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.11
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes