Information card for entry 4034388

Structure parameters

• Common name: 18 in manuscript
• Formula: C74 H78 O2 Si4
• Calculated formula: C74 H78 O2 Si4
• SMILES: [Si](c1cc2c(C#Cc3ccccc3)c3cc4c(C#Cc5ccccc5)c5c(c(C#Cc6ccccc6)c4cc3c(C#Cc3ccccc3)c2cc1[Si](C)(C)C)cc([Si](C)(C)C)c([Si](C)(C)C)c5)(C)(C)C.O1CCCC1.O1CCCC1
• Title of publication: 2,3-Dihalo- and 2,3,6,7-Tetrahaloanthracenes by Vollhardt Trimerization.
• Authors of publication: Hoffmann, Hendrik; Mukanov, Diana; Ganschow, Michael; Rominger, Frank; Freudenberg, Jan; Bunz, Uwe H. F.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 15
• Pages of publication: 9826 - 9834
• a: 21.1699 ± 0.0009 Å
• b: 12.3706 ± 0.0003 Å
• c: 25.2309 ± 0.0011 Å
• α: 90°
• β: 103.887 ± 0.003°
• γ: 90°
• Cell volume: 6414.4 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1784
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.144
• Weighted residual factors for all reflections included in the refinement: 0.1845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No