Information card for entry 2232100

Structure parameters

• Chemical name: 3-Amino-1-methyl-9,10-dihydrophenanthrene-2,4-dicarbonitrile
• Formula: C17 H13 N3
• Calculated formula: C17 H13 N3
• SMILES: N#Cc1c2c(c(C)c(c1N)C#N)CCc1ccccc21
• Title of publication: 3-Amino-1-methyl-9,10-dihydrophenanthrene-2,4-dicarbonitrile
• Authors of publication: Al-Youbi, Abdulrahman O.; Asiri, Abdullah M.; Faidallah, Hassan M.; Alamry, Khalid A.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2569
• a: 26.8587 ± 0.0007 Å
• b: 8.8158 ± 0.0002 Å
• c: 11.2035 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2652.78 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes