Information card for entry 7241133

Structure parameters

• Formula: C12 H18 Cl2 F3 Fe N4 O3 S
• Calculated formula: C12 H18 Cl2 F3 Fe N4 O3 S
• SMILES: [Fe]123(Cl)(Cl)[n]4c5C[NH]2CC[NH]3CC[NH]1Cc4ccc5.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Functionalized pyridine in pyclen-based iron(iii) complexes: evaluation of fundamental properties
• Authors of publication: Mekhail, Magy A.; Pota, Kristof; Schwartz, Timothy M.; Green, Kayla N.
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 52
• Pages of publication: 31165 - 31170
• a: 10.5619 ± 0.0005 Å
• b: 7.106 ± 0.0003 Å
• c: 25.1299 ± 0.0012 Å
• α: 90°
• β: 101.338 ± 0.001°
• γ: 90°
• Cell volume: 1849.26 ± 0.15 ų
• Cell temperature: 100.06 K
• Ambient diffraction temperature: 100.06 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: 0.0221
• Residual factor for significantly intense reflections: 0.0215
• Weighted residual factors for significantly intense reflections: 0.0555
• Weighted residual factors for all reflections included in the refinement: 0.0558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0685
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No