Information card for entry 1567049

Structure parameters

• Formula: C37.75 H43.75 Cl5.25 N6 O6
• Calculated formula: C36 H41 N6 O6
• SMILES: O=C1C2=CN[C@H]3[C@H](NC=C4C(=O)C5=CN[C@H]6[C@H](NC=C1C(C(C2=O)=CN[C@@H]1CCCC[C@H]1NC=C(C5=O)C4=O)=O)CCCC6)CCCC3
• Title of publication: Photostable polymorphic organic cages for targeted live cell imaging
• Authors of publication: Al Kelabi, Dana; Dey, Avishek; Alimi, Lukman O.; Piwoński, Hubert; Habuchi, Satoshi; Khashab, Niveen M.
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 24
• Pages of publication: 7341 - 7346
• a: 12.733 ± 0.004 Å
• b: 13.433 ± 0.005 Å
• c: 14.738 ± 0.005 Å
• α: 63.059 ± 0.008°
• β: 71.223 ± 0.009°
• γ: 73.702 ± 0.009°
• Cell volume: 2100.3 ± 1.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1169
• Residual factor for significantly intense reflections: 0.0873
• Weighted residual factors for significantly intense reflections: 0.2043
• Weighted residual factors for all reflections included in the refinement: 0.2226
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No