Information card for entry 4347356

Structure parameters

• Formula: C35 H39 F12 Fe N O5
• Calculated formula: C32 H36 F12 Fe N O5
• SMILES: [Fe]12(OC(c3c(N2c2c(C(O1)(C(F)(F)F)C(F)(F)F)cc(cc2)C)ccc(c3)C)(C(F)(F)F)C(F)(F)F)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• Title of publication: Solid State Collapse of a High-Spin Square-Planar Fe(II) Complex, Solution Phase Dynamics, and Electronic Structure Characterization of an Fe(II)2 Dimer.
• Authors of publication: Pascualini, Matias E.; Stoian, Sebastian A.; Ozarowski, Andrew; Abboud, Khalil A.; Veige, Adam S.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 11
• Pages of publication: 5191 - 5200
• a: 9.4551 ± 0.0006 Å
• b: 10.5596 ± 0.0007 Å
• c: 18.3639 ± 0.0013 Å
• α: 80.269 ± 0.001°
• β: 85.391 ± 0.001°
• γ: 80.705 ± 0.001°
• Cell volume: 1780.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No