Information card for entry 7241135

Structure parameters

• Formula: C14 H21 Cl2 F3 Fe N5 O4 S
• Calculated formula: C14 H21 Cl2 F3 Fe N5 O4 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: 10.1639 ± 0.0003 Å
• b: 8.8011 ± 0.0003 Å
• c: 12.5028 ± 0.0004 Å
• α: 90°
• β: 109.928 ± 0.002°
• γ: 90°
• Cell volume: 1051.45 ± 0.06 ų
• Cell temperature: 99.97 K
• Ambient diffraction temperature: 99.97 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: 0.0628
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No