Information card for entry 7207151

Structure parameters

• Common name: bis(Nicotinium) 2,5-dihydrogenpyromellitate
• Chemical name: bis(3-Carboxypyridinium) 2,5-dicarboxybenzene-1,4-dicarboxylate
• Formula: C22 H16 N2 O12
• Calculated formula: C22 H16 N2 O12
• SMILES: c1(c(C(=O)O)cc(c(c1)C(=O)O)C(=O)[O-])C(=O)[O-].c1c(ccc[nH+]1)C(=O)O.c1c(ccc[nH+]1)C(=O)O
• Title of publication: Cocrystals assembled by pyrene and 1,2- or 1,4-diiodotetrafluorobenzenes and their phosphorescent behaviors modulated by local molecular environment
• Authors of publication: Shen, Qian Jin; Wei, Hong Qing; Zou, Wen Sheng; Sun, Hao Ling; Jin, Wei Jun
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 1010
• a: 7.0774 ± 0.0002 Å
• b: 7.5332 ± 0.0003 Å
• c: 19.418 ± 0.0006 Å
• α: 90°
• β: 94.931 ± 0.003°
• γ: 90°
• Cell volume: 1031.45 ± 0.06 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0552
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No