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Information card for entry 7115299
Preview
Coordinates | 7115299.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 5,15-Diazatetrabenzo-10,20-bis(3,5-tert-butylphenyl)-porhyrin |
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Formula | C62 H60 N6 |
Calculated formula | C62 H60 N6 |
SMILES | c12=Nc3nc(=C(c4c5c(c([nH]4)N=c4c6ccccc6c(n4)C(=c(c4c1cccc4)[nH]2)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cccc5)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1c3cccc1 |
Title of publication | Between porphyrins and phthalocyanines: 10,20-diaryl-5,15-tetrabenzodiazaporphyrins |
Authors of publication | D. S. Andrianov; V. B. Rybakov; A. V. Cheprakov |
Journal of publication | Chem.Commun. |
Year of publication | 2014 |
Journal volume | 50 |
Pages of publication | 7953 |
a | 9.1332 ± 0.0015 Å |
b | 11.8576 ± 0.0018 Å |
c | 13.566 ± 0.002 Å |
α | 84.777 ± 0.012° |
β | 83.98 ± 0.013° |
γ | 72.609 ± 0.012° |
Cell volume | 1391.5 ± 0.4 Å3 |
Cell temperature | 295 ± 2 K |
Ambient diffraction temperature | 295 ± 2 K |
Number of distinct elements | 3 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0876 |
Residual factor for significantly intense reflections | 0.0537 |
Weighted residual factors for significantly intense reflections | 0.1146 |
Weighted residual factors for all reflections included in the refinement | 0.1269 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.864 |
Diffraction radiation wavelength | 1.54186 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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