Information card for entry 2012003

Structure parameters

• Chemical name: 3-amino-2,4 dicyano-5-ethyl-4'- methyl Biphenyl
• Formula: C17 H15 N3
• Calculated formula: C17 H15 N3
• SMILES: Nc1c(c(c2ccc(cc2)C)cc(c1C#N)CC)C#N
• Title of publication: 3-Amino-4'-methyl-5-ethylbiphenyl-2,4-dicarbonitrile and 3-amino-4'-(<i>N</i>,<i>N</i>-diethylamino)-5-ethylbiphenyl-2,4-dicarbonitrile
• Authors of publication: Subbiah Pandi, A.; Velmurugan, D.; Shanmuga Sundara Raj, S.; Fun, Hoong-Kun; Raghukumar, V.; Ramakrishnan, V.T.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 6
• Pages of publication: 723 - 725
• a: 7.8579 ± 0.0001 Å
• b: 23.7627 ± 0.0005 Å
• c: 15.3423 ± 0.0002 Å
• α: 90°
• β: 94.765 ± 0.001°
• γ: 90°
• Cell volume: 2854.89 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.162
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.1733
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes