Information card for entry 4322020

Structure parameters

• Chemical name: 6,13-Diethoxycarbonyl-7,12-dimethyl-1,4,8,11-tetraazacyclotetradeka- 5,7,12,14-tetraenato-iron(III)-ioded
• Formula: C21.5 H10 Fe I N4 O4
• Calculated formula: C21.5 H30 Fe I N4 O4
• Title of publication: Structural, Magnetic, and Electronic Properties of a Pentacoordinated Intermediate-Spin (S=3/2) Iron(III) Complex with a Macrocyclic [N4]2-Ligand
• Authors of publication: Heike Keutel; Indira Käpplinger; Ernst-Gottfried Jäger; Michael Grodzicki; Volker Schünemann; Alfred Xaver Trautwein
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 2320 - 2327
• a: 16.063 ± 0.003 Å
• b: 15.895 ± 0.003 Å
• c: 19.703 ± 0.004 Å
• α: 90°
• β: 107.11 ± 0.03°
• γ: 90°
• Cell volume: 4808 ± 1.8 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0869
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for all reflections: 0.1201
• Weighted residual factors for significantly intense reflections: 0.0833
• Goodness-of-fit parameter for all reflections: 1.094
• Goodness-of-fit parameter for significantly intense reflections: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No