Information card for entry 7213071

Structure parameters

• Formula: C19 H13 N O
• Calculated formula: C19 H13 N O
• SMILES: [C@H]12[C@H]3[C@H](C=CO3)[C@]1(c1ccccc1c1ccccc21)C#N.[C@@H]12[C@@H]3[C@@H](C=CO3)[C@@]1(c1ccccc1c1ccccc21)C#N
• Title of publication: Synthesis of 9-cyanophenanthrene‒furan and ‒benzene cyclodimers and their reversion
• Authors of publication: Noh, Taehee; Jeon, Kyungmoon; Jeong, Youngmee; Jang, Shinho; Min, Kil Sik
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 1999
• Journal issue: 7
• Pages of publication: 1299
• a: 10.4032 ± 0.0012 Å
• b: 14.172 ± 0.002 Å
• c: 18.893 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2785.5 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1153
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for all reflections: 0.1757
• Weighted residual factors for significantly intense reflections: 0.1161
• Goodness-of-fit parameter for all reflections: 0.887
• Goodness-of-fit parameter for significantly intense reflections: 1.119
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No