Information card for entry 2021795

Structure parameters

• Chemical name: Dichlorido(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane)iron(III) chloride
• Formula: C16 H36 Cl3 Fe N4
• Calculated formula: C16 H36 Cl3 Fe N4
• SMILES: C1C[NH]2[C@@H](CC(C)(C)[NH]3[Fe]42(Cl)([NH]([C@H](C)CC([NH]14)(C)C)CC3)Cl)C.[Cl-].C1C[NH]2[C@H](CC(C)(C)[NH]3[Fe]42(Cl)([NH]([C@@H](C)CC([NH]14)(C)C)CC3)Cl)C.[Cl-]
• Title of publication: Crystal structures of two (5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane)iron(III) complexes
• Authors of publication: Clendening, Reese A.; Zeller, Matthias; Ren, Tong
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 11
• a: 34.5658 ± 0.0016 Å
• b: 9.3832 ± 0.0004 Å
• c: 12.5209 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4061 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0281
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0621
• Weighted residual factors for all reflections included in the refinement: 0.0637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes