Information card for entry 7056155

Structure parameters

• Chemical name: 2,3-dicyano-5,6-bis-4-(benzyloxy)phenyl pyrazine
• Formula: C32 H22 N4 O2
• Calculated formula: C32 H22 N4 O2
• SMILES: C(#N)c1c(C#N)nc(c(c2ccc(cc2)OCc2ccccc2)n1)c1ccc(cc1)OCc1ccccc1
• Title of publication: Synthesis and singlet oxygen generation of pyrazinoporphyrazines containing dendrimeric aryl substituents
• Authors of publication: Tillo, Adam; Mlynarczyk, Dariusz T.; Popenda, Lukasz; Wicher, Barbara; Kryjewski, Michal; Szczolko, Wojciech; Jurga, Stefan; Mielcarek, Jadwiga; Gdaniec, Maria; Goslinski, Tomasz; Tykarska, Ewa
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 9
• Pages of publication: 3586
• a: 8.2968 ± 0.0003 Å
• b: 11.2161 ± 0.0005 Å
• c: 27.6291 ± 0.001 Å
• α: 90°
• β: 97.453 ± 0.003°
• γ: 90°
• Cell volume: 2549.38 ± 0.17 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0741
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No