Information card for entry 7128829

Structure parameters

• Formula: C61 H58 N6
• Calculated formula: C61 H58 N6
• SMILES: N1=Cc2ccc(c3ccc(C=N[C@@H]4CCCC[C@H]4N=Cc4ccc(c6ccc(C=N[C@H]7[C@H](N=Cc8ccc(c9ccc(C=N[C@H]%10[C@H]1CCCC%10)cc9)cc8)CCCC7)cc6)cc4)cc3)cc2
• Title of publication: Molecular Recognition and Adsorptive Separation of m-xylene by Trianglimine Crystals
• Authors of publication: Dey, Avishek; Chand, Santanu; Ghosh, Munmun; Altamimy, Monerah; Maity, Bholanath; Bhatt, Prashant; Bhat, Imtiaz; Cavallo, Luigi; Eddaoudi, Mohamed; Khashab, Niveen M.
• Journal of publication: Chemical Communications
• Year of publication: 2021
• a: 16.9475 ± 0.0017 Å
• b: 5.4286 ± 0.0005 Å
• c: 28.084 ± 0.003 Å
• α: 90°
• β: 92.011 ± 0.004°
• γ: 90°
• Cell volume: 2582.2 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0982
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1849
• Weighted residual factors for all reflections included in the refinement: 0.2196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No