Information card for entry 7050705

Structure parameters

• Common name: trimesic acid, 1,2-bis(4-pyridyl)ethane, 4:1 co-crystal hydrate
• Formula: C48 H38 N2 O25
• Calculated formula: C48 H38 N2 O25
• SMILES: O=C(O)c1cc(cc(c1)C(=O)O)C(=O)[O-].O=C(O)c1cc(cc(c1)C(=O)O)C(=O)O.O=C(O)c1cc(cc(c1)C(=O)O)C(=O)[O-].O=C(O)c1cc(cc(c1)C(=O)O)C(=O)O.[nH+]1ccc(cc1)CCc1cc[nH+]cc1.O
• Title of publication: Synthesis and characterization of a new layered compound of trimesic acidElectronic supplementary information (ESI) available: top view of the HxBTC anionic network (Fig. S1) and detailed hydrogen bond graph sets present in the interactions linking the two HxBTC sheets within a double layer (Fig. S2). See http://www.rsc.org/suppdata/nj/b1/b108083k/
• Authors of publication: Almeida Paz, Filipe A.; Bond, Andrew D.; Khimyak, Yaroslav Z.; Klinowski, Jacek
• Journal of publication: New Journal of Chemistry
• Year of publication: 2002
• Journal volume: 26
• Journal issue: 4
• Pages of publication: 381
• a: 12.4048 ± 0.0008 Å
• b: 12.9345 ± 0.0007 Å
• c: 15.5773 ± 0.001 Å
• α: 93.282 ± 0.003°
• β: 107.93 ± 0.003°
• γ: 106.375 ± 0.003°
• Cell volume: 2252.9 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.1221
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No