Information card for entry 7241138

Structure parameters

• Formula: C12 H17 Cl3 F3 Fe N4 O3 S
• Calculated formula: C12 H17 Cl3 F3 Fe N4 O3 S
• 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: 6.9779 ± 0.0004 Å
• b: 10.3829 ± 0.0006 Å
• c: 13.9933 ± 0.0008 Å
• α: 90°
• β: 97.673 ± 0.002°
• γ: 90°
• Cell volume: 1004.75 ± 0.1 ų
• Cell temperature: 100.01 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 8
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0267
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.0613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0497
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No