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Information card for entry 7117537
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Coordinates | 7117537.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | porphycene |
---|---|
Formula | C29 H21 Cl4 N5 O4 Zn |
Calculated formula | C29 H21 Cl4 N5 O4 Zn |
SMILES | [Zn]123(n4c5c6[n]2c(c(c6Cl)OC)=CC=c2n3c(=c3[n]1c(C=Cc4c(OC)c5Cl)c(c3Cl)OC)c(Cl)c2OC)[n]1ccccc1 |
Title of publication | Beta-Tetrachlorotetramethoxyporphycenes: positional effect of substituents on structure and photophysical properties |
Authors of publication | Anup Rana; Pradeepta K. Panda |
Journal of publication | Chem.Commun. |
Year of publication | 2015 |
Journal volume | 51 |
Pages of publication | 12239 |
a | 10.7037 ± 0.0005 Å |
b | 17.9473 ± 0.0009 Å |
c | 15.8353 ± 0.0007 Å |
α | 90° |
β | 106.927 ± 0.005° |
γ | 90° |
Cell volume | 2910.2 ± 0.2 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0782 |
Residual factor for significantly intense reflections | 0.0535 |
Weighted residual factors for significantly intense reflections | 0.1401 |
Weighted residual factors for all reflections included in the refinement | 0.1617 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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