Information card for entry 4088429

Structure parameters

• Formula: C44 H58 Li2 Si4
• Calculated formula: C44 H58 Li2 Si4
• SMILES: [c]12([c]345[cH]6[cH]7[cH]8[cH]9[c]%10%113[c]3([c]1(c1ccccc1)[Li]1%12%13%14%1524%103[c]234[c]%10%15([cH]%14[cH]%13[cH]%12[cH]13)[c]1([c]3([c]2(C[Si](C)(C)C)[Li]56789%114%1013)c1ccccc1)[Si](C)(C)C)[Si](C)(C)C)C[Si](C)(C)C
• Title of publication: Calcium-Mediated C‒H and C‒F Bond Cleavage: Synthesis of Indenes and Perfluorodibenzopentalenes from 1,4-Dilithio-1,3-butadienes
• Authors of publication: Wei, Baosheng; Li, Heng; Zhang, Wen-Xiong; Xi, Zhenfeng
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 10
• Pages of publication: 1458
• a: 9.7464 ± 0.0005 Å
• b: 26.0567 ± 0.0011 Å
• c: 8.9188 ± 0.0005 Å
• α: 90°
• β: 111.783 ± 0.006°
• γ: 90°
• Cell volume: 2103.3 ± 0.2 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.0473
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No