Information card for entry 7711977

Structure parameters

• Formula: C13 H20 Cl2 F3 Fe N4 O4 S
• Calculated formula: C13 H20 Cl2 F3 Fe N4 O4 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: 7.0308 ± 0.0005 Å
• b: 13.8067 ± 0.0009 Å
• c: 20.6288 ± 0.0014 Å
• α: 90°
• β: 97.035 ± 0.003°
• γ: 90°
• Cell volume: 1987.4 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No