Information card for entry 7202940

Structure parameters

• Formula: C14 H21 N3 O8 P2
• Calculated formula: C14 H19 N3 O8 P2
• SMILES: C(C)([NH3+])(P(=O)(O)[O-])P(=O)(O)[O-].c1ccc2c(c3c(ccc[nH+]3)cc2)n1.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: 7.0561 ± 0.0006 Å
• b: 9.9086 ± 0.0008 Å
• c: 13.0837 ± 0.001 Å
• α: 83.777 ± 0.001°
• β: 79.444 ± 0.001°
• γ: 85.213 ± 0.001°
• Cell volume: 892.09 ± 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: 0.0539
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1295
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No