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Information card for entry 7117535
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Coordinates | 7117535.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | porphycene |
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Chemical name | 3,6,13,16-tetrachloro-2,7,12,17-tetramethoxy-porphycene |
Formula | C24 H18 Cl4 N4 O4 |
Calculated formula | C24 H18 Cl4 N4 O4 |
SMILES | c12c(c(c(C=Cc3c(c(c(=c4c(c(c(=CC=c5c(c(c2n5)Cl)OC)[nH]4)OC)Cl)n3)Cl)OC)[nH]1)OC)Cl |
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 | 4.1263 ± 0.0003 Å |
b | 23.8718 ± 0.0019 Å |
c | 11.9867 ± 0.0006 Å |
α | 90° |
β | 98.803 ± 0.005° |
γ | 90° |
Cell volume | 1166.81 ± 0.14 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
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 | 0.1165 |
Residual factor for significantly intense reflections | 0.0781 |
Weighted residual factors for significantly intense reflections | 0.2125 |
Weighted residual factors for all reflections included in the refinement | 0.2632 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7117535.html
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