Information card for entry 7247481

Structure parameters

• Formula: C36 H42 N8 O6
• Calculated formula: C36 H42 N8 O6
• SMILES: Oc1c2cc(O)c(c1)/C=N/CCN1CC/N=C/c3cc(O)c(/C=N/CCN(CC/N=C/c4c(O)cc(c(O)c4)/C=N/CC1)CC/N=C/2)cc3O
• Title of publication: Chloroform-selective vapochromic behavior based on crystal-state host–guest complexation of an organic cage
• Authors of publication: Cai, Zhen-an; Du, Jing; Huang, Tiefan; Ding, Yanjun; Wu, Mingzai
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 41
• Pages of publication: 5778 - 5781
• a: 13.6491 ± 0.0008 Å
• b: 16.3995 ± 0.0007 Å
• c: 15.8476 ± 0.0009 Å
• α: 90°
• β: 102.302 ± 0.005°
• γ: 90°
• Cell volume: 3465.8 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0607
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No