Information card for entry 1543303

Structure parameters

• Formula: C25 H18 Cl3 N3 O8
• Calculated formula: C25 H18 Cl3 N3 O8
• SMILES: O=N(=O)c1ccc2C3c4ccc(N(=O)=O)cc4C(c2c1)(c1c3ccc(N(=O)=O)c1)CCC(=O)OC.C(Cl)(Cl)Cl
• Title of publication: Bridgehead-Substituted Triptycenes for Discovery of Nucleic Acid Junction Binders.
• Authors of publication: Barros, Stephanie A.; Yoon, Ina; Suh, Sung-Eun; Chenoweth, David M.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 10
• Pages of publication: 2423 - 2426
• a: 29.8039 ± 0.0012 Å
• b: 9.4923 ± 0.0004 Å
• c: 22.1375 ± 0.0009 Å
• α: 90°
• β: 120.796 ± 0.002°
• γ: 90°
• Cell volume: 5379.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• 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: 0.04
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No