Information card for entry 7043606

Structure parameters

• Formula: C48 H58 Cl F6 Fe N4 O2 P Ru
• Calculated formula: C48 H58 Cl F6 Fe N4 O2 P Ru
• SMILES: [Ru]123456(Cl)([N](=C([Fe]789%10(C#[O])(C#[N]c%11c(cccc%11C)C)[cH]%11[cH]7[cH]8[cH]9[cH]%10%11)N(C)C=1Nc1c(cccc1C)C)c1c(cccc1C)C)[c]1([cH]6[cH]5[c]4([cH]3[cH]21)C)C(C)C.[P](F)(F)(F)(F)(F)[F-].O1CCCC1
• 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: 25.0135 ± 0.0006 Å
• b: 10.895 ± 0.0003 Å
• c: 17.0457 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4645.3 ± 0.2 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 9
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No