Information card for entry 4076040

Structure parameters

• Formula: C94 H102 Fe3 O2 P4
• Calculated formula: C94 H102 Fe3 O2 P4
• SMILES: C(#C[c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]37)[c]1([cH]9[cH]8[cH]6[cH]51)C#C[Fe]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C)[Fe]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.C1CCCO1.C1CCCO1
• Title of publication: Syntheses, Structures, Some Reactions, and Electrochemical Oxidation of Ferrocenylethynyl Complexes of Iron, Ruthenium, and Osmium
• Authors of publication: Bruce, Michael I.; Low, Paul J.; Hartl, František; Humphrey, Paul A.; de Montigny, Frédéric; Jevric, Martyn; Lapinte, Claude; Perkins, Gary J.; Roberts, Rachel L.; Skelton, Brian W.; White, Allan H.
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 22
• Pages of publication: 5241
• a: 10.84 ± 0.005 Å
• b: 12.788 ± 0.005 Å
• c: 15.278 ± 0.006 Å
• α: 108.553 ± 0.007°
• β: 95.423 ± 0.007°
• γ: 95.282 ± 0.007°
• Cell volume: 1982 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.152
• Residual factor for significantly intense reflections: 0.079
• Weighted residual factors for all reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections: 0.987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No