Information card for entry 4318136

Structure parameters

• Formula: C33.5 H52 Cl5 Fe N4 O S2
• Calculated formula: C33.5 H52 Cl5 Fe N4 O 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: 15.3331 ± 0.0008 Å
• b: 17.6575 ± 0.0008 Å
• c: 14.9283 ± 0.0008 Å
• α: 90°
• β: 101.72 ± 0.02°
• γ: 90°
• Cell volume: 3957.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0952
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for all reflections: 0.1588
• Weighted residual factors for significantly intense reflections: 0.1384
• Goodness-of-fit parameter for all reflections: 1.025
• Goodness-of-fit parameter for significantly intense reflections: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No