Information card for entry 4114819

Structure parameters

• Chemical name: 1,4-dimethoxy-2,5-bis(2-pyridyl)benzene-bis(tetrafluoroboric acid) salt
• Formula: C18 H18 B2 F8 N2 O2
• Calculated formula: C18 H18 B2 F8 N2 O2
• SMILES: [nH+]1c(c2c(OC)cc(c(c2)OC)c2[nH+]cccc2)cccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• 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: 8.45 ± 0.0009 Å
• b: 7.2674 ± 0.0009 Å
• c: 15.6406 ± 0.0013 Å
• α: 90°
• β: 91.118 ± 0.008°
• γ: 90°
• Cell volume: 960.3 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No