Information card for entry 4121971

Structure parameters

• Formula: C21 H8 F36 O4
• Calculated formula: C21 H8 F36 O4
• SMILES: C(COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)COC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
• Title of publication: A Superfluorinated Molecular Probe for Highly Sensitive in Vivo(19)F-MRI.
• Authors of publication: Tirotta, Ilaria; Mastropietro, Alfonso; Cordiglieri, Chiara; Gazzera, Lara; Baggi, Fulvio; Baselli, Giuseppe; Grazia Bruzzone, Maria; Zucca, Ileana; Cavallo, Gabriella; Terraneo, Giancarlo; Baldelli Bombelli, Francesca; Metrangolo, Pierangelo; Resnati, Giuseppe
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 24
• Pages of publication: 8524 - 8527
• a: 11.147 ± 0.003 Å
• b: 10.433 ± 0.002 Å
• c: 27.58 ± 0.007 Å
• α: 90°
• β: 92.683 ± 0.007°
• γ: 90°
• Cell volume: 3203.9 ± 1.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1236
• Residual factor for significantly intense reflections: 0.0794
• Weighted residual factors for significantly intense reflections: 0.2014
• Weighted residual factors for all reflections included in the refinement: 0.239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No