Information card for entry 4032729

Structure parameters

• Formula: C40 H30 O3 Si2
• Calculated formula: C40 H30 O3 Si2
• SMILES: [Si](O)(O[Si](O)(c1cccc2ccccc12)c1cccc2ccccc12)(c1cccc2ccccc12)c1cccc2ccccc12
• Title of publication: Reaction Progress Kinetics Analysis of 1,3-Disiloxanediols as Hydrogen-Bonding Catalysts.
• Authors of publication: Diemoz, Kayla M.; Hein, Jason E.; Wilson, Sean O.; Fettinger, James C.; Franz, Annaliese K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 13
• Pages of publication: 6738 - 6747
• a: 7.2895 ± 0.0006 Å
• b: 9.234 ± 0.0008 Å
• c: 11.6572 ± 0.001 Å
• α: 100.23 ± 0.0011°
• β: 102.319 ± 0.0011°
• γ: 96.3662 ± 0.0012°
• Cell volume: 745.32 ± 0.11 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No