Information card for entry 1552802

Structure parameters

• Formula: C14 H11 N3 O2
• Calculated formula: C14 H10.911 N3 O2
• SMILES: c1(ccccc1n1nnc(c1)c1ccccc1O)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: 11.6708 ± 0.0005 Å
• b: 11.9674 ± 0.0005 Å
• c: 8.2434 ± 0.0004 Å
• α: 90°
• β: 90.678 ± 0.003°
• γ: 90°
• Cell volume: 1151.27 ± 0.09 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0659
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.311
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No