Information card for entry 4314134

Structure parameters

• Formula: C40 H50 Fe I N2 O2
• Calculated formula: C40 H50 Fe I N2 O2
• SMILES: I[Fe]12(Oc3c(N1c1ccccc1)cc(cc3C(C)(C)C)C(C)(C)C)Oc1c(N2c2ccccc2)cc(cc1C(C)(C)C)C(C)(C)C
• Title of publication: S =3/2 <‒> S =1/2 Spin Crossover Behavior in Five-Coordinate Halido- and Pseudohalido-bis(o-iminobenzosemiquinonato)iron(III) Complexes
• Authors of publication: Hyungphil Chun; Eckhard Bill; Thomas Weyhermüller; Karl Wieghardt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 5612 - 5620
• a: 13.5473 ± 0.0004 Å
• b: 26.4964 ± 0.0008 Å
• c: 11.7437 ± 0.0004 Å
• α: 90°
• β: 112.87 ± 0.01°
• γ: 90°
• Cell volume: 3884.1 ± 0.4 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 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: 0.042
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No