Information card for entry 2231655

Structure parameters

• Chemical name: 3-Amino-1-(2<i>H</i>-1,3-benzodioxol-5-yl)-9,10-dihydrophenanthrene-2,4- dicarbonitrile
• Formula: C23 H15 N3 O2
• Calculated formula: C23 H15 N3 O2
• SMILES: O1c2ccc(c3c4CCc5ccccc5c4c(c(N)c3C#N)C#N)cc2OC1
• Title of publication: 3-Amino-1-(2<i>H</i>-1,3-benzodioxol-5-yl)-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: o2438
• a: 8.928 ± 0.0006 Å
• b: 22.4518 ± 0.0013 Å
• c: 8.9473 ± 0.0006 Å
• α: 90°
• β: 109.058 ± 0.007°
• γ: 90°
• Cell volume: 1695.2 ± 0.2 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: 0.101
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.1672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes