Information card for entry 4129487

Structure parameters

• Formula: C33 H39 N O3 Si
• Calculated formula: C33 N O3 Si
• SMILES: [Si](Oc1ccc(c2c(cccc2)C#N)cc1)(C(C)C)(Cc1ccc(cc1)/C=C/C(=O)OCCCC)C(C)C
• Title of publication: Remote para-C-H Functionalization of Arenes by a D-Shaped Biphenyl Template-Based Assembly.
• Authors of publication: Bag, Sukdev; Patra, Tuhin; Modak, Atanu; Deb, Arghya; Maity, Soham; Dutta, Uttam; Dey, Aniruddha; Kancherla, Rajesh; Maji, Arun; Hazra, Avijit; Bera, Milan; Maiti, Debabrata
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 37
• Pages of publication: 11888 - 11891
• a: 7.82 ± 0.005 Å
• b: 12.203 ± 0.006 Å
• c: 16.271 ± 0.012 Å
• α: 94.02 ± 0.06°
• β: 103.1 ± 0.07°
• γ: 103.67 ± 0.07°
• Cell volume: 1456.9 ± 1.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1589
• Residual factor for significantly intense reflections: 0.1457
• Weighted residual factors for significantly intense reflections: 0.4045
• Weighted residual factors for all reflections included in the refinement: 0.4279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.63
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No