Information card for entry 2019583

Structure parameters

• Chemical name: Tetrachlorido-1κ<i>Cl</i>;2κ^3^<i>Cl</i>-(2,2,7,7,12,12,17,17-octamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,6^.1^8,11^.1^13,16^]tetracosane-1κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')-μ~2~-oxido-diiron(III)
• Formula: C28 H52 Cl4 Fe2 N4 O
• Calculated formula: C28 H52 Cl4 Fe2 N4 O
• SMILES: [Fe](Cl)(Cl)(Cl)O[Fe]123(Cl)[NH]4C5C(C6[NH]1C(C(C1CCC([NH]21)C(C1[NH]3C(C(C4CC5)(C)C)CC1)(C)C)(C)C)CC6)(C)C
• Title of publication: Phase-transformation-induced twinning of an iron(III) calix[4]pyrrolidine complex
• Authors of publication: Journot, Guillaume; Neier, Reinhard; Stoeckli-Evans, Helen
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 7
• Pages of publication: 644 - 649
• a: 10.1176 ± 0.0006 Å
• b: 20.6058 ± 0.001 Å
• c: 16.058 ± 0.0009 Å
• α: 90°
• β: 95.234 ± 0.005°
• γ: 90°
• Cell volume: 3333.8 ± 0.3 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0912
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes