Information card for entry 4114818

Structure parameters

• Chemical name: 1,4-dimethoxy-2,5-bis(2-pyridyl)benzene complex with formic acid
• Formula: C20 H20 N2 O6
• Calculated formula: C20 H20 N2 O6
• SMILES: n1c(c2c(OC)cc(c(c2)OC)c2ncccc2)cccc1.OC=O.OC=O
• Title of publication: Protonation and Subsequent Intramolecular Hydrogen Bonding as a Method to Control Chain Structure and Tune Luminescence in Heteroatomic Conjugated Polymers
• Authors of publication: Andrew P. Monkman; Lars-Olof Pålsson; Roger W. T. Higgins; Changsheng Wang; Martin R. Bryce; Andrei S. Batsanov; Judith A. K. Howard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 6049 - 6055
• a: 3.8209 ± 0.0005 Å
• b: 10.6755 ± 0.0018 Å
• c: 10.9854 ± 0.0017 Å
• α: 98.934 ± 0.013°
• β: 94.267 ± 0.013°
• γ: 93.942 ± 0.013°
• Cell volume: 439.96 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0437
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No