Information card for entry 2311427

Structure parameters

• Common name: Bis-[4-methylpyridinium hydrogen 2,3-bis(4-methylbenzoyloxy)succinate] pentahydrate
• Chemical name: Bis-[4-methylpyridinium hydrogen 2,3-bis(4-methylbenzoyloxy)succinate] pentahydrate
• Formula: C26 H30 N O10.5
• Calculated formula: C26 H30 N O10.5
• SMILES: Cc1ccc(cc1)C(=O)O[C@@H](C(=O)O)[C@H](C(=O)[O-])OC(=O)c1ccc(cc1)C.Cc1cc[nH+]cc1.O.O.O
• Title of publication: Crystal structures of 2-methyl-pyridinium hydrogen 2,3-bis-(4-methyl-benzo-yloxy)succinate and bis-[4-methyl-pyridinium hydrogen 2,3-bis-(4-methyl-benzo-yloxy)succinate] penta-hydrate.
• Authors of publication: Sivakumar, P.; Israel, S.; Chakkaravarthi, G.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 10
• Pages of publication: 1483 - 1487
• a: 7.5106 ± 0.0002 Å
• b: 10.0155 ± 0.0003 Å
• c: 18.5203 ± 0.0005 Å
• α: 75.646 ± 0.002°
• β: 88.438 ± 0.002°
• γ: 86.344 ± 0.002°
• Cell volume: 1346.81 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0737
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No