Information card for entry 4349331

Structure parameters

• Formula: C16 H35 Cl4 Fe2 N5 O
• Calculated formula: C16 H35 Cl4 Fe2 N5 O
• SMILES: [Fe]123(O[Fe](Cl)(Cl)Cl)([N]4(CC[N]1(CCC[N]2(CC[N]3(CCC4)C)C)C)C)Cl.N#CC
• 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: 12.8738 ± 0.0011 Å
• b: 12.8805 ± 0.0011 Å
• c: 14.9102 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2472.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0257
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0502
• Weighted residual factors for all reflections included in the refinement: 0.0517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No