Information card for entry 1506937

Structure parameters

• Formula: C18 H16 N2 O2
• Calculated formula: C18 H16 N2 O2
• SMILES: O=C1C(=O)C(=C1N(C)c1ccccc1)N(C)c1ccccc1
• Title of publication: The use of squaric acid as a scaffold for cofacial phenyl rings.
• Authors of publication: Muthyala, Rajeev S.; Subramaniam, Gopal; Todaro, Louis
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 25
• Pages of publication: 4663 - 4665
• a: 7.423 ± 0.0015 Å
• b: 14.598 ± 0.003 Å
• c: 13.89 ± 0.003 Å
• α: 90°
• β: 92.82 ± 0.03°
• γ: 90°
• Cell volume: 1503.3 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1277
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1431
• Weighted residual factors for all reflections included in the refinement: 0.1666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No