Information card for entry 4069107

Structure parameters

• Formula: C42 H59 Fe3 Li2 N4 P3
• Calculated formula: C42 H59 Fe3 Li2 N4 P3
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)P1P([Li]2([P]1([Li]1[N](C)(C)CC[N]1(C)C)[c]13[cH]4[Fe]9%10%11%12%13%141([cH]3[cH]9[cH]4%10)[cH]1[cH]%11[cH]%12[cH]%13[cH]%141)[N](C)(C)CC[N]2(C)C)[c]12[cH]3[Fe]49%10%11%12%131([cH]3[cH]4[cH]29)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Formation of an Organometallic Phosphanediide via Main-Group Dehydrocoupling
• Authors of publication: Less, Robert J.; Naseri, Vesal; Wright, Dominic S.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 7
• Pages of publication: 1995
• a: 10.0819 ± 0.0002 Å
• b: 11.1426 ± 0.0002 Å
• c: 21.2193 ± 0.0006 Å
• α: 96.0097 ± 0.0009°
• β: 97.7334 ± 0.0009°
• γ: 111.648 ± 0.0013°
• Cell volume: 2164.42 ± 0.09 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0856
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.168
• Weighted residual factors for all reflections included in the refinement: 0.1886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No