Information card for entry 2221597

Structure parameters

• Common name: 4-(4-Chlorophenyl)-6-methoxy-2,2'-bipyridine-5-carbonitrile
• Chemical name: 4-(4-Chlorophenyl)-6-methoxy-2,2'-bipyridine-5-carbonitrile
• Formula: C18 H12 Cl N3 O
• Calculated formula: C18 H12 Cl N3 O
• SMILES: COc1nc(cc(c1C#N)c1ccc(cc1)Cl)c1ccccn1
• Title of publication: 4-(4-Chlorophenyl)-6-methoxy-2,2'-bipyridine-5-carbonitrile
• Authors of publication: Ramesh, P.; Sundaresan, S. S.; Thirumurugan, P.; Perumal, Paramasivan T.; Ponnuswamy, M. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o995
• a: 9.5869 ± 0.0005 Å
• b: 13.8761 ± 0.0007 Å
• c: 12.2124 ± 0.0006 Å
• α: 90°
• β: 106.896 ± 0.002°
• γ: 90°
• Cell volume: 1554.47 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.086
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes