Information card for entry 2242704

Structure parameters

• Chemical name: Bis{μ-1,3-bis[2-(diphenylphosphanyl)ethyl]-1<i>H</i>-imidazole-κ^2^<i>P</i>:<i>P</i>'}bis[trichloridoiron(III)]
• Formula: C62 H62 Cl6 Fe2 N4 P4
• Calculated formula: C62 H62 Cl6 Fe2 N4 P4
• SMILES: [Fe]1(Cl)(Cl)(Cl)[P](CCn2c[n+](cc2)CC[P]([Fe](Cl)(Cl)(Cl)[P](CCn2c[n+](cc2)CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Crystal structure of [{FeCl~3~}~2~(μ-PC^H^P)~2~] [PC^H^P = 1,3-bis(2-diphenylphosphanylethyl)-3<i>H</i>-imidazol-1-ium] with an unknown solvent
• Authors of publication: Stucke, Nadja; Näther, Christian; Tuczek, Felix
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 11
• Pages of publication: 1686 - 1690
• a: 13.5685 ± 0.0003 Å
• b: 11.0227 ± 0.0001 Å
• c: 24.1575 ± 0.0005 Å
• α: 90°
• β: 100.142 ± 0.002°
• γ: 90°
• Cell volume: 3556.58 ± 0.11 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 6
• 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: 0.0392
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes