Information card for entry 4314130

Structure parameters

• Formula: C40 H50 Br Fe N2 O2
• Calculated formula: C40 H50 Br Fe N2 O2
• SMILES: [Fe]12(Br)(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: 10.6911 ± 0.0003 Å
• b: 14.814 ± 0.0006 Å
• c: 24.5487 ± 0.0009 Å
• α: 86.37°
• β: 85.48°
• γ: 87.5°
• Cell volume: 3865.2 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0698
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No