Information card for entry 1502404

Structure parameters

• Chemical name: 1,2,3,4,5,6,7,8-Octa(2-thiophenyl)tricyclo[3.2.1.02,7]oct-3-ene
• Formula: C40 H26 S8
• Calculated formula: C40 H26 S8
• SMILES: s1c(C23[C@@H]([C@@]4(C(C(=C2c2sccc2)c2sccc2)([C@@]4([C@@H]3c2sccc2)c2sccc2)c2sccc2)c2sccc2)c2sccc2)ccc1
• Title of publication: Nickel-catalyzed tetramerization of alkynes: synthesis and structure of octatetraenes.
• Authors of publication: Wu, Tsun-Cheng; Chen, Jheng-Jhih; Wu, Yao-Ting
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 18
• Pages of publication: 4794 - 4797
• a: 10.395 ± 0.0004 Å
• b: 11.2458 ± 0.0005 Å
• c: 15.6129 ± 0.0006 Å
• α: 94.493 ± 0.002°
• β: 107.09 ± 0.001°
• γ: 100.745 ± 0.002°
• Cell volume: 1696.66 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0546
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1526
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No