Information card for entry 2219810

Structure parameters

• Chemical name: Pentacarbonyl-1κ^2^C,2κ^3^C-(ferrocenyldiphenylphosphine-1κP)[μ-2-(4- methylphenyl)-2-azapropane-1,3-dithiolato- 1:2κ^4^<i>S</i>,<i>S</i>':<i>S</i>,<i>S</i>']diiron(I)(Fe—Fe)
• Formula: C36 H30 Fe3 N O5 P S2
• Calculated formula: C36 H30 Fe3 N O5 P S2
• SMILES: [Fe]12([Fe]3([S]1CN(c1ccc(C)cc1)C[S]23)(C#[O])(C#[O])C#[O])([P]([c]12[cH]3[Fe]4567891([cH]1[cH]7[cH]6[cH]5[cH]41)[cH]3[cH]8[cH]29)(c1ccccc1)c1ccccc1)(C#[O])C#[O]
• Title of publication: Pentacarbonyl-1κ^2^<i>C</i>,2κ^3^<i>C</i>-(ferrocenyldiphenylphosphine-1κ<i>P</i>)[μ-2-(4-methylphenyl)-2-azapropane-1,3-dithiolato-1:2κ^4^<i>S</i>,<i>S</i>':<i>S</i>,<i>S</i>']diiron(I)(<i>Fe</i>—<i>Fe</i>)
• Authors of publication: Tang, Yan-Feng; Zhu, Jin-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: m1423
• a: 13.6 ± 0.002 Å
• b: 10.8964 ± 0.0019 Å
• c: 23.396 ± 0.004 Å
• α: 90°
• β: 94.741 ± 0.003°
• γ: 90°
• Cell volume: 3455.2 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1105
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 0.804
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes