Information card for entry 4326873

Structure parameters

• Formula: C19 H29 B F6 N4 O6
• Calculated formula: C19 H29 B F6 N4 O6
• SMILES: FC(F)(F)C(=O)[O-].FC(F)(F)C(=O)[O-].OB(O)c1c(CN2CC[NH2+]CCNCC[NH2+]CC2)cccc1
• Title of publication: 11B NMR Sensing of d-Block Metal Ions in Vitro and in Cells Based on the Carbon-Boron Bond Cleavage of Phenylboronic Acid-Pendant Cyclen (Cyclen = 1,4,7,10-Tetraazacyclododecane)
• Authors of publication: Masanori Kitamura; Toshihiro Suzuki; Ryo Abe; Takeru Ueno; Shin Aoki
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 11568 - 11580
• a: 9.392 ± 0.005 Å
• b: 12.179 ± 0.007 Å
• c: 21.872 ± 0.012 Å
• α: 90°
• β: 94.892 ± 0.003°
• γ: 90°
• Cell volume: 2493 ± 2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• 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: 0.1143
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.169
• Weighted residual factors for all reflections included in the refinement: 0.1958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No