Information card for entry 7131303

Structure parameters

• Formula: C26.5 H29 N O4 S Si
• Calculated formula: C26.5 H29 N O4 S Si
• SMILES: c1(cn(c(=O)c2c1cc(cc2)C#C[Si](C)(C)C)C)c1c(ccc(c1)S(=O)(=O)C)OC.c1(ccccc1)C
• Title of publication: Bromodomain and extraterminal protein-targeted probe enables tumour visualisation <i>in vivo</i> using positron emission tomography.
• Authors of publication: Dickmann, Catherine G Fitzgerald; McDonald, Alexander F.; Huynh, Nhi; Rigopoulos, Angela; Liu, Zhanqi; Guo, Nancy; Osellame, Laura D.; Gorman, Michael A.; Parker, Michael W.; Gan, Hui K.; Scott, Andrew M.; Ackermann, Uwe; Burvenich, Ingrid J. G.; White, Jonathan M.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 21
• Pages of publication: 3126 - 3129
• a: 7.5225 ± 0.0002 Å
• b: 17.1489 ± 0.0004 Å
• c: 19.5229 ± 0.0004 Å
• α: 89.986 ± 0.002°
• β: 88.363 ± 0.002°
• γ: 89.925 ± 0.002°
• Cell volume: 2517.47 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1039
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for significantly intense reflections: 0.1879
• Weighted residual factors for all reflections included in the refinement: 0.215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No