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Information card for entry 7220432
Preview
Coordinates | 7220432.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 6,13-Dichloropentacene |
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Formula | C22 H12 Cl2 |
Calculated formula | C22 H12 Cl2 |
SMILES | c1(c2c(cc3c(c2)cccc3)c(c2c1cc1c(c2)cccc1)Cl)Cl |
Title of publication | A polymorph of the 6,13-dichloropentacene organic semiconductor: crystal structure, semiconductor measurements and band structure calculations |
Authors of publication | Hatcher, Peggy V.; Reibenspies, Joseph H.; Haddon, Robert C.; Li, Dawen; Lopez, Nereo; Chi, Xiaoliu |
Journal of publication | CrystEngComm |
Year of publication | 2015 |
Journal volume | 17 |
Journal issue | 22 |
Pages of publication | 4172 |
a | 8.6812 ± 0.0009 Å |
b | 4.9972 ± 0.0006 Å |
c | 17.5379 ± 0.0018 Å |
α | 90° |
β | 97.339 ± 0.006° |
γ | 90° |
Cell volume | 754.59 ± 0.14 Å3 |
Cell temperature | 110 ± 2 K |
Ambient diffraction temperature | 110 ± 2 K |
Number of distinct elements | 3 |
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 | 0.0631 |
Residual factor for significantly intense reflections | 0.061 |
Weighted residual factors for significantly intense reflections | 0.1502 |
Weighted residual factors for all reflections included in the refinement | 0.1525 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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