Information card for entry 7132619

Structure parameters

• Chemical name: 4b
• Formula: C52 H98 N4 O6 Si6
• Calculated formula: C52 H98 N4 O6 Si6
• SMILES: [Si](Oc1c(cc(c2cc(c(O[Si](C)(C(C)(C)C)C)c(/C=N/O[Si](C(C)(C)C)(C)C)c2)/C=N/O[Si](C(C)(C)C)(C)C)cc1/C=N/O[Si](C(C)(C)C)(C)C)/C=N/O[Si](C(C)(C)C)(C)C)(C(C)(C)C)(C)C
• Title of publication: Fluoride-triggered phase transition of metallogels for on-demand <i>in situ</i> containment of fluids.
• Authors of publication: Kim, Junghwan; Kim, Chungryeol; Lee, Dongwhan
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 13
• Pages of publication: 1762 - 1765
• a: 11.9643 ± 0.0001 Å
• b: 16.5858 ± 0.0002 Å
• c: 17.5688 ± 0.0001 Å
• α: 90.529 ± 0.001°
• β: 98.876 ± 0.001°
• γ: 109.35 ± 0.001°
• Cell volume: 3243.16 ± 0.06 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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: 0.0434
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No