Information card for entry 7204647

Structure parameters

• Chemical name: 2,5-bis(2-methoxyphenyl)-3,6-dimethylpyrazine
• Formula: C20 H20 N2 O2
• Calculated formula: C20 H20 N2 O2
• SMILES: n1c(c2c(OC)cccc2)c(C)nc(c2c(OC)cccc2)c1C
• Title of publication: Phenylene‒2,5-dimethylpyrazine co-oligomers: synthesis by Suzuki couplings, X-ray structures of neutral and diprotonated teraryl species and efficient blue emission
• Authors of publication: Figen Türksoy; Gregory Hughes; Andrei S. Batsanov; Martin R. Bryce
• Journal of publication: J. Mater. Chem.
• Year of publication: 2003
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 1554 - 1557
• a: 8.692 ± 0.001 Å
• b: 7.562 ± 0.001 Å
• c: 13.034 ± 0.003 Å
• α: 90°
• β: 102.53 ± 0.01°
• γ: 90°
• Cell volume: 836.3 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0604
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.1466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No