Information card for entry 7043604

Structure parameters

• Formula: C44 H49 F6 Fe N4 O P Ru
• Calculated formula: C44 H49 F6 Fe N4 O P Ru
• SMILES: [Fe]1234(C5=[N](C)[Ru]6789%10(N5c5c(cccc5C)C)(C#[N]c5c(cccc5C)C)[c]5([cH]7[cH]8[c]9([cH]%10[cH]65)C)C(C)C)([cH]5[cH]4[cH]3[cH]2[cH]15)(C#[O])C#[N]c1c(cccc1C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Half-sandwich iron(II) complexes with protic acyclic diaminocarbene ligands: synthesis, deprotonation and metalation reactions
• Authors of publication: Ruiz, Javier; García, Lucía; Vivanco, Marilín; Sol, Daniel; Garcia-Granda, Santiago
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 10.2798 ± 0.0009 Å
• b: 12.567 ± 0.001 Å
• c: 16.933 ± 0.002 Å
• α: 102.774 ± 0.008°
• β: 99.633 ± 0.007°
• γ: 92.7 ± 0.007°
• Cell volume: 2095.2 ± 0.4 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0938
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 0.892
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No