Information card for entry 1548705

Structure parameters

• Formula: C22 H22 F12 Fe N8 O P2
• Calculated formula: C22 H22 F12 Fe N8 O P2
• SMILES: [Fe]123([n]4c(N5C=2N(C=C5)C(N2C=3N(C=C2)c2[n]1cccc2)CO)cccc4)([N]#CC)[N]#CC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Synthesis, characterization and derivatization of hydroxyl-functionalized iron(ii) bis(NHC) complexes.
• Authors of publication: Lindhorst, Anja C.; Kaspar, Manuel; Altmann, Philipp J.; Pöthig, Alexander; Kühn, Fritz E
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 6
• Pages of publication: 1857 - 1867
• a: 8.7083 ± 0.0005 Å
• b: 13.7335 ± 0.0007 Å
• c: 23.8833 ± 0.0012 Å
• α: 90°
• β: 91.431 ± 0.003°
• γ: 90°
• Cell volume: 2855.4 ± 0.3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0922
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.1483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No