Information card for entry 4314132

Structure parameters

• Formula: C40 H50 Br Fe N2 O2
• Calculated formula: C40 H50 Br Fe N2 O2
• SMILES: Br[Fe]12(N(c3c(O1)c(cc(c3)C(C)(C)C)C(C)(C)C)c1ccccc1)N(c1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)c1ccccc1
• 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: 10.8033 ± 0.0008 Å
• b: 13.2566 ± 0.0008 Å
• c: 14.1489 ± 0.0012 Å
• α: 74.95 ± 0.01°
• β: 79.6 ± 0.01°
• γ: 77.47 ± 0.01°
• Cell volume: 1893.6 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.067
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No