Information card for entry 2107275

Structure parameters

• Formula: C24 H16 N4
• Calculated formula: C24 H16 N4
• SMILES: n1ccc(cc1)c1nc(cc(c1)c1cncc2ccccc12)c1ccncc1
• Title of publication: A temperature-induced order‒disorder phase transition in a 4-substituted 4,2':6',4''-terpyridine
• Authors of publication: Granifo, Juan; Westermeyer, Marleen; Riquelme, Maricel; Gaviño, Rubén; Suárez, Sebastián; Halac, Emilia B.; Baggio, Ricardo
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 6
• Pages of publication: 805 - 813
• a: 23.9426 ± 0.0004 Å
• b: 10.4477 ± 0.0002 Å
• c: 14.9833 ± 0.0002 Å
• α: 90°
• β: 106.145 ± 0.002°
• γ: 90°
• Cell volume: 3600.18 ± 0.11 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes