Information card for entry 8103313

Structure parameters

• Chemical name: 1,4-diazoniabicyclo[2.2.2]octane 3,3'-dicarboxy-biphenyl-4,4'-dicarboxylate dihydrate
• Formula: C22 H26 N2 O10
• Calculated formula: C22 H26 N2 O10
• SMILES: c1(c(ccc(c1)c1cc(c(cc1)C(=O)[O-])C(=O)O)C(=O)[O-])C(=O)O.C1C[NH+]2CC[NH+]1CC2.O.O
• Title of publication: Crystal structure of 1,4-diazoniabicyclo[2.2.2]octane 3,3'-dicarboxybiphenyl-4,4'-dicarboxylate dihydrate, [C6H14N2][C16H8O8] · 2H2O
• Authors of publication: Weiming Xiao; Chao Chen; Bin Sun; Ning Zhang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2012
• Journal volume: 227
• Journal issue: 2
• Pages of publication: 151
• a: 6.5808 ± 0.0012 Å
• b: 12.609 ± 0.003 Å
• c: 12.765 ± 0.002 Å
• α: 81.731 ± 0.003°
• β: 85.688 ± 0.003°
• γ: 87.024 ± 0.003°
• Cell volume: 1044.3 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0751
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No