Information card for entry 7116437

Structure parameters

• Formula: C74 H80 O S
• Calculated formula: C74 H80 O S
• SMILES: S(=O)(C)C.c1c(cc(cc1C)C)/C=C(c1cc(cc(c1)C)C)/C(=C(c1cc(cc(c1)C)C)/C(=C(\c1cc(cc(c1)C)C)C(=C/c1cc(C)cc(c1)C)/c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)c1cc(cc(c1)C)C
• Title of publication: Diboron as a reductant for nickel-catalyzed reductive coupling: rational design and mechanistic studies
• Authors of publication: Guoying Zhang; Yinjun Xie; Zhengkun Wang; Yang Liu; Hanmin Huang
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 1850
• a: 14.3679 ± 0.0013 Å
• b: 14.8455 ± 0.0014 Å
• c: 16.0061 ± 0.0015 Å
• α: 75.95 ± 0.002°
• β: 83.391 ± 0.002°
• γ: 83.523 ± 0.002°
• Cell volume: 3277.2 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1471
• Residual factor for significantly intense reflections: 0.097
• Weighted residual factors for significantly intense reflections: 0.2612
• Weighted residual factors for all reflections included in the refinement: 0.2973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No