Information card for entry 1542698

Structure parameters

• Formula: C23.5 H14.5 Cl4.5 N3 O8
• Calculated formula: C23.5 H14.5 Cl4.5 N3 O8
• SMILES: C12c3ccc(cc3C(c3c1ccc(c3)N(=O)=O)(c1c2ccc(c1)N(=O)=O)C(=O)OC)N(=O)=O.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Synthesis of 9-Substituted Triptycene Building Blocks for Solid-Phase Diversification and Nucleic Acid Junction Targeting.
• Authors of publication: Yoon, Ina; Suh, Sung-Eun; Barros, Stephanie A.; Chenoweth, David M.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 5
• Pages of publication: 1096
• a: 9.645 ± 0.0004 Å
• b: 11.531 ± 0.0005 Å
• c: 23.18 ± 0.0009 Å
• α: 92.059 ± 0.002°
• β: 90.249 ± 0.002°
• γ: 95.534 ± 0.002°
• Cell volume: 2564.25 ± 0.18 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0644
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1464
• Weighted residual factors for all reflections included in the refinement: 0.1568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No