Information card for entry 4349135

Structure parameters

• Formula: C25 H18 N2
• Calculated formula: C25 H18 N2
• SMILES: N(c1ccccc1)(c1ccccc1)c1ccc(c2ccc(nc2)C#C)cc1
• Title of publication: Excited States of Triphenylamine-Substituted 2-Pyridyl-1,2,3-triazole Complexes.
• Authors of publication: Huff, Gregory S.; Lo, Warrick K. C.; Horvath, Raphael; Turner, Jack O.; Sun, Xue-Zhong; Weal, Geoffrey R.; Davidson, Hannah J.; Kennedy, Aaron D. W.; McAdam, C. John; Crowley, James D.; George, Michael W.; Gordon, Keith C.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 23
• Pages of publication: 12238 - 12253
• a: 9.2716 ± 0.0002 Å
• b: 9.7733 ± 0.0002 Å
• c: 20.5433 ± 0.0003 Å
• α: 90°
• β: 100.015 ± 0.002°
• γ: 90°
• Cell volume: 1833.15 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0469
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No