Information card for entry 2231542

Structure parameters

• Chemical name: 3-Amino-1-(4-methoxyphenyl)-9,10-dihydrophenanthrene-2,4-dicarbonitrile
• Formula: C23 H17 N3 O
• Calculated formula: C23 H17 N3 O
• SMILES: O(c1ccc(c2c(c(N)c(c3c2CCc2ccccc32)C#N)C#N)cc1)C
• Title of publication: 3-Amino-1-(4-methoxyphenyl)-9,10-dihydrophenanthrene-2,4-dicarbonitrile
• Authors of publication: Asiri, Abdullah M.; Al-Youbi, Abdulrahman O.; Faidallah, Hassan M.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2449
• a: 9.0212 ± 0.0004 Å
• b: 22.1475 ± 0.0008 Å
• c: 9.3114 ± 0.0004 Å
• α: 90°
• β: 110.41 ± 0.005°
• γ: 90°
• Cell volume: 1743.6 ± 0.14 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes