Information card for entry 7204649

Structure parameters

• Chemical name: 2,5-bis(6-methoxypyridin-3-yl)-3,6-dimethylpyrazine
• Formula: C18 H18 N4 O2
• Calculated formula: C18 H18 N4 O2
• SMILES: O(c1ccc(cn1)c1nc(c(c2cnc(OC)cc2)nc1C)C)C
• 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: 3.803 ± 0.001 Å
• b: 23.231 ± 0.007 Å
• c: 8.955 ± 0.003 Å
• α: 90°
• β: 101.21 ± 0.01°
• γ: 90°
• Cell volume: 776.1 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No