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Information card for entry 7056156
Preview
Coordinates | 7056156.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 2,3-Dicyano-5,6-bis-4-[3,5-bis(benzyloxy)benzyloxy]phenyl pyrazine |
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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 Å3 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7056156.html
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