Information card for entry 4318135

Structure parameters

• Formula: C35.5 H51 Cl2 Fe N4 S2
• Calculated formula: C35.5 H51 Cl2 Fe N4 S2
• Title of publication: Tuning the Electronic Structure of Octahedral Iron Complexes [FeL(X)] (L=1-Alkyl-4,7-bis(4-tert-butyl-2-mercaptobenzyl)- 1,4,7-triazacyclononane, X = Cl, CH3O, CN, NO). The S=1/2 \λeftarrow →S=3/2 Spin Equilibrium of [FeLPr(NO)]
• Authors of publication: Ming Li; Didier Bonnet; Eckhard Bill; Frank Neese; Thomas Weyhermüller; Nicole Blum; Dieter Sellmann; Karl Wieghardt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 3444 - 3456
• a: 23.565 ± 0.005 Å
• b: 14.253 ± 0.003 Å
• c: 22.849 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7674 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.1269
• Residual factor for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections: 0.2508
• Weighted residual factors for significantly intense reflections: 0.2164
• Goodness-of-fit parameter for all reflections: 1.034
• Goodness-of-fit parameter for significantly intense reflections: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No