Information card for entry 4036706

Structure parameters

• Formula: C47 H46 N S
• Calculated formula: C47 H40 N S
• SMILES: s1c(cc2c1c(c1c2cc2c(c3c(c2c1)cccc3)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.N#CC
• 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: 7.902 ± 0.0008 Å
• b: 26.05 ± 0.002 Å
• c: 36.307 ± 0.003 Å
• α: 90°
• β: 92.155 ± 0.007°
• γ: 90°
• Cell volume: 7468.4 ± 1.1 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• 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: 0.1436
• Residual factor for significantly intense reflections: 0.0909
• Weighted residual factors for significantly intense reflections: 0.2383
• Weighted residual factors for all reflections included in the refinement: 0.2823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No