Information card for entry 4338457

Structure parameters

• Common name: [Fe(L)(THF)(OTf)(NO)](OTf)
• Formula: C34 H55 F6 Fe N7 O9 P S2
• Calculated formula: C34 H55 F6 Fe N7 O9 P S2
• 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: 19.548 ± 0.005 Å
• b: 16.958 ± 0.004 Å
• c: 27.06 ± 0.007 Å
• α: 90°
• β: 90.873 ± 0.005°
• γ: 90°
• Cell volume: 8969 ± 4 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 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: 0.1417
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1373
• Weighted residual factors for all reflections included in the refinement: 0.1751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No