Information card for entry 4314136

Structure parameters

• Formula: C40 H50 Fe N5 O2
• Calculated formula: C40 H50 Fe N5 O2
• SMILES: [Fe]12(N=N#N)(Oc3c(cc(cc3N1c1ccccc1)C(C)(C)C)C(C)(C)C)Oc1c(cc(cc1N2c1ccccc1)C(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: 13.2976 ± 0.0005 Å
• b: 10.9599 ± 0.0004 Å
• c: 13.9542 ± 0.0005 Å
• α: 90°
• β: 112.72 ± 0.01°
• γ: 90°
• Cell volume: 1875.88 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No