Information card for entry 4111901

Structure parameters

• Formula: C18 H35 F3 Fe N6 O3 S2
• Calculated formula: C18 H35 F3 Fe N6 O3 S2
• SMILES: [Fe]123(N=C=S)[N]4(C)CCC[N]1(C)CC[N]2(C)CCC[N]3(C)CC4.S(=O)(=O)([O-])C(F)(F)F.N#CC
• Title of publication: Axial Ligand Substituted Nonheme FeIVO Complexes: Observation of Near-UV LMCT Bands and FeO Raman Vibrations
• Authors of publication: Chivukula V. Sastri; Mi Joo Park; Takehiro Ohta; Timothy A. Jackson; Audria Stubna; Mi Sook Seo; Jimin Lee; Jinheung Kim; Teizo Kitagawa; Eckard Münck; Lawrence Que; Wonwoo Nam
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 12494 - 12495
• a: 13.363 ± 0.003 Å
• b: 24.152 ± 0.005 Å
• c: 8.2202 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2653 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0788
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1395
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No