Information card for entry 2231832

Structure parameters

• Chemical name: 3-Amino-1-(4-bromophenyl)-9,10-dihydrophenanthrene-2,4-dicarbonitrile
• Formula: C22 H14 Br N3
• Calculated formula: C22 H14 Br N3
• SMILES: Brc1ccc(c2c(c(N)c(c3c4c(CCc23)cccc4)C#N)C#N)cc1
• Title of publication: 3-Amino-1-(4-bromophenyl)-9,10-dihydrophenanthrene-2,4-dicarbonitrile
• Authors of publication: Asiri, Abdullah M.; Faidallah, Hassan M.; Al-Youbi, Abdulrahman O.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2745
• a: 13.7683 ± 0.0005 Å
• b: 16.2557 ± 0.0003 Å
• c: 9.7945 ± 0.0004 Å
• α: 90°
• β: 127.546 ± 0.006°
• γ: 90°
• Cell volume: 1738.07 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0206
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for significantly intense reflections: 0.0555
• Weighted residual factors for all reflections included in the refinement: 0.0556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes