Information card for entry 4329826

Structure parameters

• Formula: C22 H30 Cl Fe N4 O6
• Calculated formula: C22 H30 Cl Fe N4 O6
• SMILES: [Fe]1234(Oc5ccccc5C(=[N]1CC[NH]2C)C)Oc1ccccc1C(=[N]3CC[NH]4C)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: Accessibility and Selective Stabilization of the Principal Spin States of Iron by Pyridyl versus Phenolic Ketimines: Modulation of the 6A1←→2T2 Ground-State Transformation of the [FeN4O2]+ Chromophore
• Authors of publication: Musa S. Shongwe; Usama A. Al-Zaabi; Faizah Al-Mjeni; Carla S. Eribal; Ekkehard Sinn; Imaddin A. Al-Omari; Hussein H. Hamdeh; Dariusz Matoga; Harry Adams; Michael J. Morris; Arnold L. Rheingold; Eckhard Bill; David J. Sellmyer
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 8241 - 8253
• a: 8.0933 ± 0.0008 Å
• b: 8.6263 ± 0.0008 Å
• c: 33.904 ± 0.003 Å
• α: 90°
• β: 90.77 ± 0.001°
• γ: 90°
• Cell volume: 2366.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0415
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No