Information card for entry 1503969

Structure parameters

• Formula: C44 H48 S
• Calculated formula: C44 H48 S
• SMILES: s1c2c(c3cc4ccccc4cc3c(c2c2c(c3cc4ccccc4cc3c(c12)CCCC)CCCC)CCCC)CCCC
• Title of publication: Zirconium-mediated coupling reaction for synthesis of substituted thiophene-fused acenes.
• Authors of publication: Ni, Yang; Nakajima, Kiyohiko; Kanno, Ken-ichiro; Takahashi, Tamotsu
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 16
• Pages of publication: 3702 - 3705
• a: 10.481 ± 0.005 Å
• b: 12.266 ± 0.005 Å
• c: 13.619 ± 0.005 Å
• α: 101.824 ± 0.014°
• β: 93.497 ± 0.015°
• γ: 91.387 ± 0.016°
• Cell volume: 1709.3 ± 1.2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2419
• Residual factor for significantly intense reflections: 0.0879
• Weighted residual factors for significantly intense reflections: 0.1634
• Weighted residual factors for all reflections included in the refinement: 0.2259
• Goodness-of-fit parameter for all reflections included in the refinement: 0.899
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No