Information card for entry 7120134

Structure parameters

• Formula: C23 H15 N O
• Calculated formula: C23 H15 N O
• SMILES: O=C1C=CC2=Nc3c([C@]45C2=C1[C@H](c1ccccc41)C=C5)cc(cc3)C.O=C1C=CC2=Nc3c([C@@]45C2=C1[C@@H](c1ccccc41)C=C5)cc(cc3)C
• Title of publication: Iptycenes with acridinone motif developed through [4 + 2] cycloaddition of tethered naphthalene and iminoquinone via radical reaction
• Authors of publication: Raju, Selvam; Annamalai, Pratheep K.; Chen, Pei-Ling; Liu, Yi-Hung; Chuang, Shih-Ching
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 9.1825 ± 0.0006 Å
• b: 9.9928 ± 0.0007 Å
• c: 10.0713 ± 0.0008 Å
• α: 111.633 ± 0.007°
• β: 90.794 ± 0.006°
• γ: 112.965 ± 0.006°
• Cell volume: 777.41 ± 0.12 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0719
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1412
• Weighted residual factors for all reflections included in the refinement: 0.1615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No