Information card for entry 7112530

Structure parameters

• Formula: C7 H7 N3 O
• Calculated formula: C7 H7 N3 O
• SMILES: OCn1c2c(nn1)cccc2
• Title of publication: (AEDPH3)·(BtaH): a novel supramolecular plaster with formaldehyde adsorption and formaldehyde/ultraviolet ray-induced luminescence switching performance.
• Authors of publication: Chen, Shuo-ping; Hu, Le; Zhang, Yu-qin; Deng, Pu; Li, Cong; Chen, Xi; Yuan, Liang-jie
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2012
• Journal volume: 48
• Journal issue: 4
• Pages of publication: 552 - 554
• a: 7.503 ± 0.002 Å
• b: 9.923 ± 0.003 Å
• c: 9.413 ± 0.003 Å
• α: 90°
• β: 95.388 ± 0.004°
• γ: 90°
• Cell volume: 697.7 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0627
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No