Information card for entry 4122315

Structure parameters

• Formula: C41 H41 Fe N3 O2
• Calculated formula: C41 H41 Fe N3 O2
• SMILES: C1(c2ccccc2)(c2ccccc2)O[Fe]234[n]5c(cccc5C[N]53[C@H]1CCC5)C[N]12[C@H](C(c2ccccc2)(c2ccccc2)O4)CCC1
• Title of publication: Characterization of a paramagnetic mononuclear nonheme iron-superoxo complex.
• Authors of publication: Chiang, Chien-Wei; Kleespies, Scott T.; Stout, Heather D.; Meier, Katlyn K.; Li, Po-Yi; Bominaar, Emile L.; Que, Jr, Lawrence; Münck, Eckard; Lee, Way-Zen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 31
• Pages of publication: 10846 - 10849
• a: 21.163 ± 0.0005 Å
• b: 8.5919 ± 0.0002 Å
• c: 10.0756 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1832.05 ± 0.08 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1418
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No