Information card for entry 4329828

Structure parameters

• Formula: C36 H36 Fe2 N4 O5
• Calculated formula: C36 H36 Fe2 N4 O5
• SMILES: [Fe]123(Oc4ccccc4C(=[N]2CC[N]3=C(C)c2ccccc2O1)C)O[Fe]123Oc4ccccc4C(=[N]2CC[N]3=C(C)c2ccccc2O1)C
• 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: 11.5 ± 0.004 Å
• b: 11.623 ± 0.004 Å
• c: 14.007 ± 0.004 Å
• α: 81.618 ± 0.004°
• β: 73.509 ± 0.004°
• γ: 61.073 ± 0.003°
• Cell volume: 1571.2 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1111
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1696
• Weighted residual factors for all reflections included in the refinement: 0.1925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No