Information card for entry 7112529

Structure parameters

• Formula: C8 H14 N4 O6 P2
• Calculated formula: C8 H14 N4 O6 P2
• SMILES: C(C)([NH3+])(P(=O)([O-])O)P(=O)([O-])O.c12c(cccc1)[nH+]n[nH]2
• 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: 5.4483 ± 0.0015 Å
• b: 9.366 ± 0.003 Å
• c: 12.918 ± 0.004 Å
• α: 94.059 ± 0.004°
• β: 95.706 ± 0.004°
• γ: 99.278 ± 0.004°
• Cell volume: 644.8 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1642
• Weighted residual factors for all reflections included in the refinement: 0.1753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No