Information card for entry 1505866

Structure parameters

• Formula: C57 H48 Si3
• Calculated formula: C57 H48 Si3
• SMILES: [Si](C#Cc1ccc(c2c(c3c4c5c6c(c7c(c8c6c(c(C#C[Si](C)(C)C)cc8)c6c5c(c5c4cc(C#C[Si](C)(C)C)cc5)ccc6)cccc7)c3)cccc2)cc1)(C)(C)C
• Title of publication: Hexa-peri-hexabenzocoronenes by efficient oxidative cyclodehydrogenation: the role of the oligophenylene precursors.
• Authors of publication: Feng, Xinliang; Wu, Jishan; Enkelmann, Volk; Müllen, Klaus
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 6
• Pages of publication: 1145 - 1148
• a: 13.9598 ± 0.0005 Å
• b: 25.6067 ± 0.0008 Å
• c: 14.3176 ± 0.0005 Å
• α: 90°
• β: 114.59 ± 0.0013°
• γ: 90°
• Cell volume: 4653.9 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for all reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No