Information card for entry 4028127

Structure parameters

• Chemical name: 2,9-dibutyl-3,8-dichloronaphtho[1,2-b:8,7-b']dithiophene
• Formula: C22 H22 Cl2 S2
• Calculated formula: C22 H22 Cl2 S2
• SMILES: s1c2c3c4sc(c(Cl)c4ccc3ccc2c(Cl)c1CCCC)CCCC
• 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: 22.857 ± 0.001 Å
• b: 7.33 ± 0.001 Å
• c: 23.337 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3909.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 54
• Hermann-Mauguin space group symbol: P c c a
• Hall space group symbol: -P 2a 2ac
• Residual factor for all reflections: 0.0751
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1627
• Weighted residual factors for all reflections included in the refinement: 0.1963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No