Information card for entry 4338391

Structure parameters

• Formula: C40 H61 Cl Fe N3 O2
• Calculated formula: C40 H61 Cl Fe N3 O2
• SMILES: [Fe]123(Cl)[N]4(Cc5cc(cc(c5O2)C(C)(C)C)C(C)(C)C)CCC[C@@H]4[C@@H]2[N]1(CCC2)Cc1cc(cc(c1O3)C(C)(C)C)C(C)(C)C.N#CC
• Title of publication: Fe(III) Bipyrrolidine Phenoxide Complexes and Their Oxidized Analogues.
• Authors of publication: Chiang, Linus; Savard, Didier; Shimazaki, Yuichi; Thomas, Fabrice; Storr, Tim
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 11
• Pages of publication: 5810 - 5819
• a: 12.2668 ± 0.0002 Å
• b: 12.9694 ± 0.0002 Å
• c: 25.5151 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4059.27 ± 0.11 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for all reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.0421
• Weighted residual factors for all reflections included in the refinement: 0.0416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.9384
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No