Information card for entry 4120330

Structure parameters

• Formula: C17 H18 Cl2 N2 O4 Si
• Calculated formula: C17 H18 Cl2 N2 O4 Si
• SMILES: Clc1c(OC2(O[Si](C)(C)C)C(=O)CCCC2)c(c(c(O)c1Cl)C#N)C#N
• Title of publication: Manifestation of Polar Reaction Pathways of 2,3-Dichloro-5,6-dicyano-p-benzoquinone
• Authors of publication: Xingwei Guo; Herbert Mayr
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 12377 - 12387
• a: 10.255 ± 0.0006 Å
• b: 15.159 ± 0.0011 Å
• c: 24.5615 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3818.2 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No