Information card for entry 7120396

Structure parameters

• Formula: C88 H52 N6 O12
• Calculated formula: C88 H52 N6 O12
• SMILES: C12c3cc4ccc3C3c5c1cc(cc5)N1C(=O)Oc5c(C1)cc(cc5)c1cc5CN(c6cc7C8c9cc(ccc9C(c7cc6)c6c8cc(cc6)N6C(=O)Oc7c(C6)cc(c6cc8CN(c9cc2c3cc9)C(=O)Oc8cc6)cc7)N2C(=O)Oc3c(C2)cc(c2cc6CN4C(=O)Oc6cc2)cc3)C(=O)Oc5cc1
• Title of publication: Transforming a chemically labile [2+3] imine cage into a robust carbamate cage
• Authors of publication: Mastalerz, Michael; Hu, Xin-Yue; Zhang, Wen-Shan; Schröder, Rasmus R.; Wacker, Irene; Rominger, Frank -
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 15.638 ± 0.003 Å
• b: 16.513 ± 0.003 Å
• c: 18.346 ± 0.003 Å
• α: 83.365 ± 0.013°
• β: 68.721 ± 0.013°
• γ: 72.264 ± 0.012°
• Cell volume: 4204.6 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.268
• Residual factor for significantly intense reflections: 0.1255
• Weighted residual factors for significantly intense reflections: 0.2791
• Weighted residual factors for all reflections included in the refinement: 0.3616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No