Information card for entry 4028130

Structure parameters

• Chemical name: 2,9-dibutyl-3,8-bis(4-methoxyphenyl)naphtho[1,2-b:8,7-b']dithiophene
• Formula: C36 H36 O2 S2
• Calculated formula: C36 H36 O2 S2
• SMILES: O(c1ccc(c2c3ccc4c(c3sc2CCCC)c2sc(c(c2cc4)c2ccc(OC)cc2)CCCC)cc1)C
• 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: 9.525 ± 0.001 Å
• b: 11.52 ± 0.001 Å
• c: 13.591 ± 0.001 Å
• α: 81.463 ± 0.004°
• β: 87.681 ± 0.005°
• γ: 84.909 ± 0.005°
• Cell volume: 1468.4 ± 0.2 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: 0.0772
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No