Information card for entry 7002124

Structure parameters

• Formula: C38 H40 Cl2 Fe2 I2 N4 O2
• Calculated formula: C37 H38 Fe2 I2 N4 O2
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]2345(C#[O])(=C1N(C=CN1c1c(cc(cc1C)C)C)CN1C(=[Fe]2345([cH]6[cH]2[cH]3[cH]4[cH]56)(C#[O])I)N(C=C1)c1c(cc(cc1C)C)C)I
• 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: 11.6665 ± 0.0008 Å
• b: 12.716 ± 0.0007 Å
• c: 15.2275 ± 0.0008 Å
• α: 66.698 ± 0.004°
• β: 87.838 ± 0.005°
• γ: 79.813 ± 0.005°
• Cell volume: 2040.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0876
• Residual factor for significantly intense reflections: 0.082
• Weighted residual factors for significantly intense reflections: 0.2312
• Weighted residual factors for all reflections included in the refinement: 0.2366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No