Information card for entry 7214154

Structure parameters

• Formula: C11 H18 N2 O8 P2
• Calculated formula: C11 H18 N2 O8 P2
• SMILES: C(C)([NH3+])(P(=O)([O-])O)P(=O)([O-])O.c1(cccc2c1[nH+]ccc2)O.O
• Title of publication: (AEDPH3)·(8-OQH)·(H2O): a yellow supramolecular plaster with ammonia adsorption and ammonia-induced discoloration properties
• Authors of publication: Tian, Di; Xiong, Juan; Liang, Xi-chao; Deng, Jing; Yuan, Liang-jie; Chen, Shuo-ping
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 13
• Pages of publication: 2732
• a: 14.437 ± 0.009 Å
• b: 17.293 ± 0.011 Å
• c: 5.604 ± 0.004 Å
• α: 90°
• β: 90.202 ± 0.008°
• γ: 90°
• Cell volume: 1399.1 ± 1.6 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• 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: 0.1246
• Residual factor for significantly intense reflections: 0.1117
• Weighted residual factors for significantly intense reflections: 0.3106
• Weighted residual factors for all reflections included in the refinement: 0.3306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.378
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No