Information card for entry 4028129

Structure parameters

• Chemical name: 2,7-dibutyl-3,8-dichloronaphtho[2,1-b:6,5-b']dithiophene
• Formula: C11 H11 Cl S
• Calculated formula: C11 H11 Cl S
• 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: 5.291 ± 0.001 Å
• b: 7.714 ± 0.001 Å
• c: 12.239 ± 0.001 Å
• α: 99.618 ± 0.007°
• β: 94.426 ± 0.007°
• γ: 102.384 ± 0.008°
• Cell volume: 477.73 ± 0.12 ų
• 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: 0.0573
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No