Information card for entry 7118051

Structure parameters

• Formula: C76 H92 N2 O12
• Calculated formula: C76 H92 N2 O12
• SMILES: C1c2cc(c(cc2OCC)Cc2c(OCC)cc(c(OCC)c2)Cc2c(OCC)cc(Cc3cc(c(cc3OCC)Cc3c(OCC)cc(c(OCC)c3)Cc3c(OCC)cc1c(OCC)c3)OCC)c(OCC)c2)OCC.c1c(ccc(c1)C[N]#C)C[N]#C
• Title of publication: Host-guest complexation of pillar[6]arenes towards neutral nitrile guests.
• Authors of publication: Yuan, Mao-Sen; Chen, Huanqing; Du, Xianchao; Li, Jian; Wang, Jinyi; Jia, Xueshun; Li, Chunju
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 91
• Pages of publication: 16361 - 16364
• a: 11.966 ± 0.003 Å
• b: 12.944 ± 0.004 Å
• c: 21.641 ± 0.006 Å
• α: 90°
• β: 90.39 ± 0.005°
• γ: 90°
• Cell volume: 3351.9 ± 1.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1072
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1735
• Weighted residual factors for all reflections included in the refinement: 0.2138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No