Information card for entry 7233202

Structure parameters

• Formula: C16 H18 N6 O2
• Calculated formula: C16 H18 N6 O2
• SMILES: n1c(nc2c(c1N(C)C)nc(n2Cc1ccccc1)C(=O)OC)N
• Title of publication: Ultraviolet-violet electroluminescence from highly fluorescent purines
• Authors of publication: Yixing Yang; Pamela Cohn; Sang-Hyun Eom; Khalil A. Abboud; Ronald K. Castellano; Jiangeng Xue
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2013
• Journal volume: 1
• Pages of publication: 2867 - 2874
• a: 10.6775 ± 0.0007 Å
• b: 5.5932 ± 0.0004 Å
• c: 26.003 ± 0.0017 Å
• α: 90°
• β: 91.474 ± 0.001°
• γ: 90°
• Cell volume: 1552.42 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0541
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No