Information card for entry 7004647

Structure parameters

• Formula: C40 H56 Cl8 Fe2 I2 N4 O2
• Calculated formula: C40 H56 Cl8 Fe2 I2 N4 O2
• SMILES: C1(N(c2c(cc3c(c2)N(C(N3CCCC)=[Fe]2345(I)(C#[O])[cH]6[cH]2[cH]3[cH]4[cH]56)CCCC)N1CCCC)CCCC)=[Fe]1234(I)([cH]5[cH]1[cH]2[cH]3[cH]45)C#[O].C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: Probing the potential of N-heterocyclic carbenes in molecular electronics: redox-active metal centers interlinked by a rigid ditopic carbene ligand
• Authors of publication: Mercs, Laszlo; Neels, Antonia; Albrecht, Martin
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 41
• Pages of publication: 5570 - 5576
• a: 11.3269 ± 0.001 Å
• b: 12.2366 ± 0.0006 Å
• c: 18.252 ± 0.0015 Å
• α: 90°
• β: 98.195 ± 0.007°
• γ: 90°
• Cell volume: 2503.9 ± 0.3 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: 0.0617
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No