Information card for entry 2022655

Structure parameters

• Chemical name: <i>trans</i>-Dichlorido[(5<i>SR</i>,7<i>RS</i>,12<i>RS</i>,14<i>SR</i>)-4,7,12,14-tetramethyl-1,4,8,11-tetraazacyclotetradecane]iron(III) tetrachloridoferrate
• Formula: C14 H32 Cl6 Fe2 N4
• Calculated formula: C14 H32 Cl6 Fe2 N4
• Title of publication: Geometric isomers of dichloridoiron(III) complexes of CTMC (5,7,12,14-tetramethyl-1,4,8,11-tetraazacyclotetradecane)
• Authors of publication: DeLancey, Stephanie S.; Clendening, Reese A.; Zeller, Matthias; Ren, Tong
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 9
• Pages of publication: 507 - 514
• a: 20.3512 ± 0.0013 Å
• b: 6.4815 ± 0.0004 Å
• c: 18.049 ± 0.001 Å
• α: 90°
• β: 100.452 ± 0.003°
• γ: 90°
• Cell volume: 2341.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0605
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes