Information card for entry 4512820

Structure parameters

• Chemical name: 4,4'-bipyridinium benzene-1,2,4,5-tetracarboxylate
• Formula: C17 H14 N2 O6 S
• Calculated formula: C17 H14 N2 O6 S
• SMILES: S(=O)(=O)([O-])c1ccc(O)c(C(=O)O)c1.n1ccc(c2cc[nH+]cc2)cc1
• Title of publication: Proton Transfer, Hydrogen Bonding, and Disorder: Nitrogen Near-Edge X-ray Absorption Fine Structure and X-ray Photoelectron Spectroscopy of Bipyridine‒Acid Salts and Co-crystals
• Authors of publication: Stevens, Joanna S.; Newton, Lauren K.; Jaye, Cherno; Muryn, Christopher A.; Fischer, Daniel A.; Schroeder, Sven L. M.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 4
• Pages of publication: 1776
• a: 10.0412 ± 0.0005 Å
• b: 14.4358 ± 0.0007 Å
• c: 11.1698 ± 0.0006 Å
• α: 90°
• β: 105.144 ± 0.005°
• γ: 90°
• Cell volume: 1562.87 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0738
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1262
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No