Information card for entry 7119725

Structure parameters

• Formula: C38 H47 N9 O3
• Calculated formula: C38 H47 N9 O3
• SMILES: C12c3cc4c(cc3C(c3c1cc1c(c3)nc[nH]1)c1c2cc2c(c1)nc[nH]2)nc[nH]4.N(C=O)(CC)CC.N(C=O)(CC)CC.N(C=O)(CC)CC
• Title of publication: A triptycene-based porous hydrogen-bonded organic framework for guest incorporation with tailored fitting.
• Authors of publication: Yan, Wenqing; Yu, Xiaopeng; Yan, Tao; Wu, Doufeng; Ning, Erlong; Qi, Yi; Han, Ying-Feng; Li, Qiaowei
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 26
• Pages of publication: 3677 - 3680
• a: 18.5004 ± 0.0004 Å
• b: 18.5004 ± 0.0004 Å
• c: 9.6325 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2855.17 ± 0.17 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 4
• Space group number: 159
• Hermann-Mauguin space group symbol: P 3 1 c
• Hall space group symbol: P 3 -2c
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1758
• Weighted residual factors for all reflections included in the refinement: 0.179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No