Information card for entry 4325712

Structure parameters

• Formula: C40 H34 Cl F6 Fe N3
• Calculated formula: C40 H34 Cl F6 Fe N3
• SMILES: [Fe]1(Cl)(n2c(C(=c3[n]1c(cc3)c1c(C)cc(cc1C)C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)ccc2c1c(C)cc(cc1C)C)[n]1ccccc1
• Title of publication: Electronic Perturbations of Iron Dipyrrinato Complexes via Ligand β-Halogenation and meso-Fluoroarylation
• Authors of publication: Austin B. Scharf; Theodore A. Betley
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 6837 - 6845
• a: 8.0378 ± 0.0008 Å
• b: 13.8834 ± 0.0013 Å
• c: 16.565 ± 0.0015 Å
• α: 96.774 ± 0.002°
• β: 100.237 ± 0.002°
• γ: 93.746 ± 0.002°
• Cell volume: 1799.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.41328 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No