Information card for entry 4318134

Structure parameters

• Formula: C33 H54 Fe N3 O2 S2
• Calculated formula: C33 H54 Fe N3 O2 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 ← → 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: 10.0667 ± 0.0008 Å
• b: 14.453 ± 0.0012 Å
• c: 23.078 ± 0.002 Å
• α: 90°
• β: 93.69 ± 0.02°
• γ: 90°
• Cell volume: 3350.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0941
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for all reflections: 0.1139
• Weighted residual factors for significantly intense reflections: 0.0973
• Goodness-of-fit parameter for all reflections: 1.018
• Goodness-of-fit parameter for significantly intense reflections: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No