Information card for entry 7229458

Structure parameters

• Chemical name: [Fe(TrIm)4(OTf)2]
• Formula: C98 H92 F6 Fe N8 O8 S2
• Calculated formula: C98 H92 F6 Fe N8 O8 S2
• SMILES: CCOCC.[Fe]([n]1cn(cc1)C(c1ccccc1)(c1ccccc1)c1ccccc1)([n]1cn(cc1)C(c1ccccc1)(c1ccccc1)c1ccccc1)([n]1cn(cc1)C(c1ccccc1)(c1ccccc1)c1ccccc1)([n]1cn(cc1)C(c1ccccc1)(c1ccccc1)c1ccccc1)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.CCOCC
• Title of publication: Synthesis and reactivity of a 4His enzyme model complex
• Authors of publication: Li, Jia; Banerjee, Atanu; Hasse, Timothy A.; Loloee, Reza; Biros, Shannon M.; Staples, Richard J.; Chavez, Ferman A.
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 80
• Pages of publication: 50713
• a: 13.2342 ± 0.0007 Å
• b: 13.5131 ± 0.0007 Å
• c: 13.7025 ± 0.0007 Å
• α: 98.006 ± 0.001°
• β: 116.199 ± 0.001°
• γ: 93.349 ± 0.001°
• Cell volume: 2157.4 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No