Information card for entry 2240873

Structure parameters

• Chemical name: 11-[4-(Hexyloxy)phenyl]-1,2,4-triazolo[4,3-<i>a</i>][1,10]phenanthroline
• Formula: C25 H24 N4 O
• Calculated formula: C25 H24 N4 O
• SMILES: n1c2c3n4c(nnc4ccc3ccc2ccc1)c1ccc(cc1)OCCCCCC
• Title of publication: Crystal structure of 11-[4-(hexyloxy)phenyl]-1,2,4-triazolo[4,3-<i>a</i>][1,10]phenanthroline
• Authors of publication: Preis, Jasmin; Schollmeyer, Dieter; Detert, Heiner
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 7
• Pages of publication: o521 - o522
• a: 9.746 ± 0.003 Å
• b: 36.787 ± 0.005 Å
• c: 12.174 ± 0.003 Å
• α: 90°
• β: 106.412 ± 0.012°
• γ: 90°
• Cell volume: 4186.9 ± 1.8 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• 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: 0.1069
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1471
• Weighted residual factors for all reflections included in the refinement: 0.1703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes