Information card for entry 4349330

Structure parameters

• Formula: C19 H38 Cl3 F3 Fe2 N6 O4 S
• Calculated formula: C19 H38 Cl3 F3 Fe2 N6 O4 S
• Title of publication: The Two Faces of Tetramethylcyclam in Iron Chemistry: Distinct Fe-O-M Complexes Derived from [Fe^IV(O_anti/syn)(TMC)]²⁺ Isomers.
• Authors of publication: Zhou, Ang; Prakash, Jai; Rohde, Gregory T.; Klein, Johannes E. M. N.; Kleespies, Scott T.; Draksharapu, Apparao; Fan, Ruixi; Guo, Yisong; Cramer, Christopher J.; Que, Jr, Lawrence
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 1
• Pages of publication: 518 - 527
• a: 10.1776 ± 0.0008 Å
• b: 9.2395 ± 0.0007 Å
• c: 33.194 ± 0.003 Å
• α: 90°
• β: 91.948 ± 0.001°
• γ: 90°
• Cell volume: 3119.6 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0658
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No