Information card for entry 4036705

Structure parameters

• Formula: C78 H72 S2
• Calculated formula: C72 H58 S2
• SMILES: s1c(c2cc3c(c(c4c3cc3c(c5c(c3c4)cccc5)c3c(cc(cc3C)C)C)c3c(cc(cc3C)C)C)s2)cc2c1c(c1c2cc2c(c3c(c2c1)cccc3)c1c(cc(cc1C)C)C)c1c(cc(C)cc1C)C
• Title of publication: Synthesis and Characterization of Two Unsymmetrical Indenofluorene Analogues: Benzo[5,6]-s-indaceno[1,2-b]thiophene and Benzo[5,6]-s-indaceno[2,1-b]thiophene.
• Authors of publication: Marshall, Jonathan L.; O'Neal, Nathaniel J; Zakharov, Lev N.; Haley, Michael M.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 9
• Pages of publication: 3674 - 3680
• a: 12.4687 ± 0.0011 Å
• b: 8.077 ± 0.0008 Å
• c: 30.511 ± 0.003 Å
• α: 90°
• β: 98.391 ± 0.007°
• γ: 90°
• Cell volume: 3039.9 ± 0.5 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1677
• Weighted residual factors for all reflections included in the refinement: 0.1791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No