Information card for entry 7711979

Structure parameters

• Formula: C12 H17 Cl2 F3.01 Fe I N4 O3.04 S
• Calculated formula: C12 H17 Cl2 F3.01333 Fe I0.997333 N4 O3.04 S
• Title of publication: Pyridine modifications regulate the electronics and reactivity of Fe-pyridinophane complexes.
• Authors of publication: Mekhail, Magy A.; Pota, Kristof; Kharel, Sugam; Freire, David M.; Green, Kayla N.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• Journal volume: 52
• Journal issue: 4
• Pages of publication: 892 - 901
• a: 25.1399 ± 0.0017 Å
• b: 8.2657 ± 0.0005 Å
• c: 31.08 ± 0.002 Å
• α: 90°
• β: 111.259 ± 0.002°
• γ: 90°
• Cell volume: 6018.9 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 9
• 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: 0.041
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.257
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No