Information card for entry 7019930

Structure parameters

• Formula: C216 H158 F6 Fe3 N4 Na O30 S2
• Calculated formula: C216 H158 F6 Fe3 N4 Na O30 S2
• SMILES: C12c3c4oc5cc4ccc3C(c3ccccc13)c1c2c2oc(cc2cc1)c1nc2c(c(c3ccccc3)cc(c2o1)c1ccccc1)C1=[O][Fe]234(OC(=[O][Fe]678([OH2])OC(C(c9ccccc9)(c9ccccc9)c9ccccc9)=[O][Fe](O1)([O]=C(O2)C(c1ccccc1)(c1ccccc1)c1ccccc1)([O]36)([OH2])OC(=[O]8)c1c2nc(oc2c(cc1c1ccccc1)c1ccccc1)c1oc2c3C6c8c(C(c9c6c6oc(cc6cc9)c6nc9c(o6)c(cc(c9C(=[O]4)O7)c4ccccc4)c4ccccc4)c3ccc2c1)cccc8)c1c2nc5oc2c(cc1c1ccccc1)c1ccccc1)[OH2].FC(F)(F)S(=O)(=O)[O-].CCCCC.O=S(=O)([O-])C(F)(F)F.c1ccccc1.CCCCC.[Na+].c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: A C(2)-symmetric, basic Fe(iii) carboxylate complex derived from a novel triptycene-based chelating carboxylate ligand.
• Authors of publication: Li, Yang; Wilson, Justin J.; Do, Loi H.; Apfel, Ulf-Peter; Lippard, Stephen J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 31
• Pages of publication: 9272 - 9275
• a: 26.025 ± 0.002 Å
• b: 37.392 ± 0.003 Å
• c: 17.9887 ± 0.0014 Å
• α: 90°
• β: 93.539 ± 0.001°
• γ: 90°
• Cell volume: 17472 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.1526
• Residual factor for significantly intense reflections: 0.0976
• Weighted residual factors for significantly intense reflections: 0.2645
• Weighted residual factors for all reflections included in the refinement: 0.3192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No