Information card for entry 2021355

Structure parameters

• Chemical name: Bis(μ-1,4-dimethyltribenzo[<i>b</i>,<i>e</i>,<i>h</i>][1,4,7]triazacyclonona-2,5,8-trien-7-ido-κ<i>N</i>^7^)bis(tetrahydrofuran-κ<i>O</i>)iron(II)
• Formula: C48 H52 Fe N6 O2
• Calculated formula: C48 H52 Fe N6 O2
• Title of publication: Iron(II) complexes of dimethyltriazacyclophane
• Authors of publication: Lee, Wei-Tsung; Zeller, Matthias; Upp, David; Politanska, Yuliya; Steinman, Doug; Al-Assil, Talal; Becker, Daniel P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 12
• a: 15.9624 ± 0.0012 Å
• b: 15.8047 ± 0.0011 Å
• c: 32.747 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8261.4 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0639
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes