Information card for entry 7002126

Structure parameters

• Formula: C64 H74 B2 F8 Fe2 N6 O4
• Calculated formula: C64 H74 B2 F8 Fe2 N6 O4
• SMILES: [B](F)(F)(F)[F-].[cH]12[cH]3[Fe]452([cH]([cH]14)[cH]35)(C#[O])(=C1N(C=CN1c1c(C)cc(cc1C)C)c1c(cc(cc1C)C)C)[n]1cc[n](cc1)[Fe]1234([cH]5[cH]1[cH]2[cH]3[cH]45)(C#[O])=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.O=C(C)C.[B](F)(F)(F)[F-].O=C(C)C
• Title of publication: Main-chain organometallic polymers comprising redox-active iron(ii) centers connected by ditopic N-heterocyclic carbenes
• Authors of publication: Mercs, Laszlo; Neels, Antonia; Stoeckli-Evans, Helen; Albrecht, Martin
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 35
• Pages of publication: 7168
• a: 12.1129 ± 0.0017 Å
• b: 20.0683 ± 0.0019 Å
• c: 14.218 ± 0.002 Å
• α: 90°
• β: 115.165 ± 0.011°
• γ: 90°
• Cell volume: 3128.1 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1266
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 0.824
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No