Information card for entry 4338456

Structure parameters

• Common name: 04145a
• Formula: C26 H39 F6 Fe N6 O6 P S2
• Calculated formula: C26 H39 F6 Fe N6 O6 P S2
• SMILES: [Fe]12([n]3c(P(c4[n]1c(cn4CC)C(C)C)c1[n]2c(cn1CC)C(C)C)n(cc3C(C)C)CC)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F
• Title of publication: Highest Recorded N-O Stretching Frequency for 6-Coordinate {Fe-NO}(7) Complexes: An Iron Nitrosyl Model for His3 Active Sites.
• Authors of publication: Li, Jia; Banerjee, Atanu; Pawlak, Piotr L.; Brennessel, William W.; Chavez, Ferman A.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 11
• Pages of publication: 5414 - 5416
• a: 9.4972 ± 0.0008 Å
• b: 10.0608 ± 0.0008 Å
• c: 18.4293 ± 0.0015 Å
• α: 86.81 ± 0.001°
• β: 81.916 ± 0.001°
• γ: 87.187 ± 0.001°
• Cell volume: 1739.2 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No