Information card for entry 1502422

Structure parameters

• Formula: C47 H29 Cl15 N2 O8
• Calculated formula: C47 H29 Cl15 N2 O8
• SMILES: C12c3ccccc3C(c3c1ccc1c3oc(c1)c1nc3c(cccc3C(=O)OC)o1)c1c2ccc2c1oc(c2)c1nc2c(cccc2C(=O)OC)o1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Design and synthesis of a novel triptycene-based ligand for modeling carboxylate-bridged diiron enzyme active sites.
• Authors of publication: Li, Yang; Cao, Rui; Lippard, Stephen J.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 19
• Pages of publication: 5052 - 5055
• a: 7.8242 ± 0.0004 Å
• b: 17.4981 ± 0.001 Å
• c: 19.6551 ± 0.0012 Å
• α: 100.75 ± 0.001°
• β: 95.93 ± 0.001°
• γ: 92.897 ± 0.001°
• Cell volume: 2622.9 ± 0.3 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: 0.0798
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1752
• Weighted residual factors for all reflections included in the refinement: 0.1849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No