Information card for entry 4318133

Structure parameters

• Formula: C32.5 H50 Cl3 N3 S2 Zn
• Calculated formula: C32 H49 Cl3 N3 S2 Zn
• 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: 7.6423 ± 0.0006 Å
• b: 13.4672 ± 0.001 Å
• c: 18.6234 ± 0.0014 Å
• α: 93.15 ± 0.02°
• β: 94.11 ± 0.02°
• γ: 106.29 ± 0.02°
• Cell volume: 1829.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0872
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for all reflections: 0.1765
• Weighted residual factors for significantly intense reflections: 0.1595
• Goodness-of-fit parameter for all reflections: 1.016
• Goodness-of-fit parameter for significantly intense reflections: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No