Information card for entry 7052699

Structure parameters

• Formula: C64 H71 B Cl2 F20 Fe I Ir O2 P2
• Calculated formula: C64 H71 B Cl2 F20 Fe I Ir O2 P2
• SMILES: [IrH]12(I)[P](O[c]34[cH]5[Fe]6789%10%11%123([c]3([c]6([cH]7[c]8([cH]93)C(C)(C)C)C(C)(C)C)C(C)(C)C)[cH]5[cH]%10[c]%11(O[P]1(C(C)(C)C)C(C)(C)C)[c]24%12)(C(C)(C)C)C(C)(C)C.[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.ClCCl
• Title of publication: [Cp′FeI]2 as convenient entry into iron-modified pincer complexes: bimetallic η6,κ1-POCOP-pincer iron iridium compounds
• Authors of publication: Walter, Marc D.; White, Peter S.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2011
• Journal volume: 35
• Journal issue: 9
• Pages of publication: 1842
• a: 17.3392 ± 0.0002 Å
• b: 12.8333 ± 0.0002 Å
• c: 30.5957 ± 0.0004 Å
• α: 90°
• β: 97.517 ± 0.001°
• γ: 90°
• Cell volume: 6749.62 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 10
• 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: 0.0333
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0555
• Weighted residual factors for all reflections included in the refinement: 0.0581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No