Information card for entry 2238582

Structure parameters

• Chemical name: Bis(2,9-dimethyl-1,10-phenanthrolin-1-ium) 2,5-dicarboxybenzene-1,4-dicarboxylate–2,9-dimethyl-1,10-phenanthroline–benzene-1,2,4,5-tetracarboxylic acid (1/2/1)
• Formula: C76 H60 N8 O16
• Calculated formula: C76 H60 N8 O16
• SMILES: c1(c(cc(c(c1)C(=O)O)C(=O)[O-])C(=O)O)C(=O)[O-].[nH+]1c(C)ccc2c1c1nc(ccc1cc2)C.n1c(C)ccc2c1c1nc(ccc1cc2)C.O=C(c1c(cc(c(c1)C(=O)O)C(=O)O)C(=O)O)O.[nH+]1c(C)ccc2c1c1nc(ccc1cc2)C.n1c(C)ccc2c1c1nc(ccc1cc2)C
• Title of publication: Bis(2,9-dimethyl-1,10-phenanthrolin-1-ium) 2,5-dicarboxybenzene-1,4-dicarboxylate–2,9-dimethyl-1,10-phenanthroline–benzene-1,2,4,5-tetracarboxylic acid (1/2/1)
• Authors of publication: Arman, Hadi D.; Kaulgud, Trupta; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: o1445 - o1446
• a: 11.798 ± 0.004 Å
• b: 13.893 ± 0.004 Å
• c: 19.163 ± 0.006 Å
• α: 90°
• β: 92.216 ± 0.005°
• γ: 90°
• Cell volume: 3138.7 ± 1.7 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 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: 0.0755
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1392
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes