Information card for entry 7003730

Structure parameters

• Formula: C52 H54 B2 F8 Fe N12 O6 P2
• Calculated formula: C52 H54 B2 F8 Fe N12 O6 P2
• SMILES: [B](F)(F)(F)[F-].C12(COP(=O)(c3ccccc3)c3ccccc3)n3ccc[n]3[Fe]34([n]5cccn15)([n]1cccn21)[n]1cccn1C(COP(=O)(c1ccccc1)c1ccccc1)(n1ccc[n]31)n1ccc[n]41.O=C(C)C.[B](F)(F)(F)[F-].O=C(C)C
• Title of publication: Supramolecular networks of silver(i) and iron(ii) complexes of the third generation tris(pyrazolyl)methane ligand Ph2(O)POCH2C(pz)3 (pz = pyrazolyl ring)
• Authors of publication: Reger, Daniel L.; Semeniuc, Radu F.; Smith, Mark D.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 17
• Pages of publication: 2253 - 2260
• a: 12.3175 ± 0.0007 Å
• b: 18.4056 ± 0.001 Å
• c: 12.375 ± 0.0007 Å
• α: 90°
• β: 96.839 ± 0.001°
• γ: 90°
• Cell volume: 2785.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• 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: 0.0502
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No