Information card for entry 1502421

Structure parameters

• Formula: C23 H16 Cl2 O4
• Calculated formula: C23 H16 Cl2 O4
• SMILES: C12c3c(c(ccc3C(c3c1c(c(cc3)C=O)O)c1c2cccc1)C=O)O.C(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: 11.1415 ± 0.0012 Å
• b: 18.793 ± 0.002 Å
• c: 9.4189 ± 0.001 Å
• α: 90°
• β: 105.454 ± 0.002°
• γ: 90°
• Cell volume: 1900.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0526
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1317
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No