Information card for entry 7056156

Structure parameters

• Chemical name: 2,3-Dicyano-5,6-bis-4-[3,5-bis(benzyloxy)benzyloxy]phenyl pyrazine
• Formula: C62 H50 Cl4 N4 O6
• Calculated formula: C62 H50 Cl4 N4 O6
• SMILES: C(#N)c1nc(c2ccc(cc2)OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)c(c2ccc(cc2)OCc2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)nc1C#N.C(Cl)Cl.C(Cl)Cl
• 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: 23.8249 ± 0.0007 Å
• b: 15.5643 ± 0.0004 Å
• c: 16.2565 ± 0.0004 Å
• α: 90°
• β: 117.473 ± 0.003°
• γ: 90°
• Cell volume: 5348.4 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0888
• Residual factor for significantly intense reflections: 0.0804
• Weighted residual factors for significantly intense reflections: 0.2337
• Weighted residual factors for all reflections included in the refinement: 0.2487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No