Information card for entry 2234128

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(c2c3CCc4ccccc4c3c(c(N)c2C#N)C#N)cc1)C
• Title of publication: A second monoclinic polymorph for 3-amino-1-(4-methoxyphenyl)-9,10-dihydrophenanthrene-2,4-dicarbonitrile
• Authors of publication: Asiri, Abdullah M.; Faidallah, Hassan M.; Alamry, Khalid A.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1157 - o1158
• a: 11.5197 ± 0.0006 Å
• b: 25.1585 ± 0.0012 Å
• c: 11.9564 ± 0.0006 Å
• α: 90°
• β: 90.719 ± 0.005°
• γ: 90°
• Cell volume: 3464.9 ± 0.3 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: 0.0984
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1311
• Weighted residual factors for all reflections included in the refinement: 0.1558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes