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Information card for entry 7117533
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Coordinates | 7117533.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | bipyrrole |
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Chemical name | 4,4'-dichloro-3,3'-dimethoxy-1H,1'H-[2,2'-bipyrrole]-5,5'-dialdehyde |
Formula | C12 H10 Cl2 N2 O4 |
Calculated formula | C12 H10 Cl2 N2 O4 |
SMILES | Clc1c(c([nH]c1C=O)c1[nH]c(c(Cl)c1OC)C=O)OC |
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 | 4.4859 ± 0.0008 Å |
b | 20.457 ± 0.004 Å |
c | 14.7 ± 0.003 Å |
α | 90° |
β | 97.6 ± 0.003° |
γ | 90° |
Cell volume | 1337.1 ± 0.4 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.1538 |
Residual factor for significantly intense reflections | 0.1507 |
Weighted residual factors for significantly intense reflections | 0.2654 |
Weighted residual factors for all reflections included in the refinement | 0.2669 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.507 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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