Information card for entry 7002127

Structure parameters

• Formula: C17 H24 B F4 Fe N3 O
• Calculated formula: C17 H24 B F4 Fe N3 O
• SMILES: [Fe]1234([N]#CC)(=C5N(C=CN5C(C)C)C(C)C)(C#[O])[cH]5[cH]1[cH]2[cH]3[cH]45.[B](F)(F)(F)[F-]
• 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: 9.3055 ± 0.0002 Å
• b: 21.7066 ± 0.0004 Å
• c: 10.3747 ± 0.0002 Å
• α: 90°
• β: 108.404 ± 0.001°
• γ: 90°
• Cell volume: 1988.41 ± 0.07 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1287
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No