Information card for entry 7219566

Structure parameters

• Common name: LIGAND ZWITTER ION
• Formula: C7 H8 N2 O4
• Calculated formula: C7 H8 N2 O4
• SMILES: c1n(c(c(C(=O)O)[n+]1C)C(=O)[O-])C
• Title of publication: Architectures varying from discrete molecular units to 2-dimensional coordination polymers and photoluminescence behavior of zinc and cadmium comprising an anionic zwitterion of rigid 4,5-dicarboxy-1,3-dimethyl-1H-imidazolium iodide
• Authors of publication: Tripathi, Sarita; Anantharaman, Ganapathi
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 13
• Pages of publication: 2754
• a: 7.052 ± 0.002 Å
• b: 8.324 ± 0.003 Å
• c: 13.41 ± 0.004 Å
• α: 90°
• β: 102.299 ± 0.006°
• γ: 90°
• Cell volume: 769.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1357
• Weighted residual factors for all reflections included in the refinement: 0.1669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No