Information card for entry 7247482

Structure parameters

• Formula: C38 H44 Cl6 N8 O6
• Calculated formula: C38 H44 Cl6 N8 O6
• 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: 16.4758 ± 0.0008 Å
• b: 14.6068 ± 0.0009 Å
• c: 19.2419 ± 0.001 Å
• α: 90°
• β: 114.749 ± 0.004°
• γ: 90°
• Cell volume: 4205.4 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1649
• Weighted residual factors for all reflections included in the refinement: 0.172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No