Information card for entry 1549032

Structure parameters

• Formula: C16 H16 N4 O
• Calculated formula: C16 H16 N4 O
• SMILES: c1(ccccc1n1cc(c2ccc(cc2)N(C)C)nn1)O
• Title of publication: Fluorescence of Hydroxyphenyl-Substituted "Click" Triazoles.
• Authors of publication: Meisner, Quinton J.; Accardo, Joseph V.; Hu, Guoxiang; Clark, Ronald J.; Jiang, De-En; Zhu, Lei
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2018
• Journal volume: 122
• Journal issue: 11
• Pages of publication: 2956 - 2973
• a: 7.6447 ± 0.0002 Å
• b: 13.1287 ± 0.0004 Å
• c: 29.1836 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2929.01 ± 0.14 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No