Information card for entry 7202941

Structure parameters

• Formula: C13 H24 N3 O11 P3
• Calculated formula: C13 H24 N3 O11 P3
• SMILES: c1cccc(c2ccccn2)[nH+]1.C(CCP(=O)(O)O)([NH3+])(P(=O)([O-])O)P(=O)(O)[O-].O.O
• Title of publication: Self-assembly of organic acid‒base compounds from 2-D layered network to 3-D supramolecular framework: synthesis, structure and photoluminescence
• Authors of publication: Wu, Simin; Chen, Shuoping; Li, Ming; Xiang, Jiangfeng; Xiao, Yong; Yuan, Liangjie
• Journal of publication: CrystEngComm
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 10
• Pages of publication: 907
• a: 7.4045 ± 0.0005 Å
• b: 11.7344 ± 0.0008 Å
• c: 12.485 ± 0.0008 Å
• α: 74.149 ± 0.001°
• β: 85.389 ± 0.001°
• γ: 72.903 ± 0.001°
• Cell volume: 997.42 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0388
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No