Information card for entry 2022657

Structure parameters

• Chemical name: <i>cis</i>-Dichlorido[(5<i>SR</i>,7<i>RS</i>,12<i>SR</i>,14<i>RS</i>)-5,7,12,14-tetramethyl-1,4,8,11-tetraazacyclotetradecane]iron(III) chloride
• Formula: C14 H32 Cl3 Fe N4
• Calculated formula: C14 H32 Cl3 Fe 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: 9.2912 ± 0.0012 Å
• b: 11.9579 ± 0.0019 Å
• c: 17.267 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1918.4 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0992
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1679
• Weighted residual factors for all reflections included in the refinement: 0.1961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes