Information card for entry 7019929

Structure parameters

• Formula: C66 H40 Cl4 N2 O8
• Calculated formula: C66 H40 Cl4 N2 O8
• SMILES: o1c2c(nc1c1oc3c4c(C5c6ccc7c(oc(c8oc9c(n8)c(c(cc9c8ccccc8)c8ccccc8)C(=O)O)c7)c6C4c4ccccc54)ccc3c1)c(C(=O)O)c(cc2c1ccccc1)c1ccccc1.ClCCl.ClCCl
• 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: 11.9567 ± 0.0016 Å
• b: 13.8268 ± 0.0019 Å
• c: 16.05 ± 0.002 Å
• α: 85.563 ± 0.002°
• β: 80.664 ± 0.002°
• γ: 84.676 ± 0.002°
• Cell volume: 2601.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0895
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1435
• Weighted residual factors for all reflections included in the refinement: 0.1661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No