Information card for entry 7120132

Structure parameters

• Formula: C24 H17 N O
• Calculated formula: C24 H17 N O
• SMILES: O=C1C(=CC2=Nc3ccc(C)cc3[C@]34C2=C1[C@H](C=C3)c1ccccc41)C.O=C1C(=CC2=Nc3ccc(C)cc3[C@@]34C2=C1[C@@H](C=C3)c1ccccc41)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: 9.1739 ± 0.0016 Å
• b: 17.244 ± 0.003 Å
• c: 11.0176 ± 0.0019 Å
• α: 90°
• β: 99.975 ± 0.004°
• γ: 90°
• Cell volume: 1716.6 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0837
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No