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Information card for entry 4028131
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Coordinates | 4028131.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 2,7-dibutyl-1,6-bis(4-methoxyphenyl)naphtho[1,2-b:5,6-b']dithiophene |
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Formula | C36 H36 O2 S2 |
Calculated formula | C36 H36 O2 S2 |
SMILES | s1c2c(ccc3c2ccc2c3sc(c2c2ccc(OC)cc2)CCCC)c(c1CCCC)c1ccc(OC)cc1 |
Title of publication | Regioselective Electrophilic Access to Naphtho[1,2-b:8,7-b']- and -[1,2-b:5,6-b']dithiophenes |
Authors of publication | Caterina Viglianisi; Lucia Becucci; Cristina Faggi; Sara Piantini; Piero Procacci; Stefano Menichetti |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 3496 - 3502 |
a | 10.689 ± 0.001 Å |
b | 14.404 ± 0.001 Å |
c | 19.076 ± 0.001 Å |
α | 98.344 ± 0.003° |
β | 90.87 ± 0.003° |
γ | 91.061 ± 0.003° |
Cell volume | 2905 ± 0.4 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0757 |
Residual factor for significantly intense reflections | 0.0505 |
Weighted residual factors for significantly intense reflections | 0.1198 |
Weighted residual factors for all reflections included in the refinement | 0.136 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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