Information card for entry 2022656

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) chloride methanol monosolvate
• Formula: C15 H36 Cl3 Fe N4 O
• Calculated formula: C15 H36 Cl3 Fe N4 O
• SMILES: [Fe]123(Cl)(Cl)[NH]4CC[NH]1[C@H](C)C[C@@H]([NH]2CC[NH]3[C@@H](C)C[C@H]4C)C.[Cl-].OC
• 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: 8.1632 ± 0.0004 Å
• b: 20.847 ± 0.0012 Å
• c: 12.1387 ± 0.0007 Å
• α: 90°
• β: 95.024 ± 0.002°
• γ: 90°
• Cell volume: 2057.8 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0554
• Weighted residual factors for all reflections included in the refinement: 0.0608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes