Information card for entry 4512821

Structure parameters

• Chemical name: 4,4'-bipyridine 1,2,3,4-butanetetracarboxylic acid
• Formula: C18 H18 N2 O8
• Calculated formula: C18 H18 N2 O8
• SMILES: C(=O)([C@@H](CC(=O)O)[C@H](C(=O)O)CC(=O)O)O.c1cc(c2ccncc2)ccn1
• 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: 5.5761 ± 0.0006 Å
• b: 6.9604 ± 0.0009 Å
• c: 11.7649 ± 0.0013 Å
• α: 73.422 ± 0.011°
• β: 81.543 ± 0.009°
• γ: 74.39 ± 0.011°
• Cell volume: 420.27 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0923
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No