Information card for entry 7128830

Structure parameters

• Formula: C66 H67.5 N6
• Calculated formula: C66 H67.5 N6
• SMILES: N/1=C\c2ccc(c3ccc(/C=N/[C@H]4CCCC[C@@H]4/N=C/c4ccc(c5ccc(/C=N/[C@H]6CCCC[C@@H]6/N=C/c6ccc(cc6)c6ccc(/C=N/[C@@H]7[C@@H]1CCCC7)cc6)cc5)cc4)cc3)cc2.c1c(cccc1C)C
• 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: 15.711 ± 0.002 Å
• b: 19.883 ± 0.003 Å
• c: 20.217 ± 0.003 Å
• α: 80.77 ± 0.005°
• β: 68.896 ± 0.004°
• γ: 70.524 ± 0.004°
• Cell volume: 5548.9 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0856
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.2254
• Weighted residual factors for all reflections included in the refinement: 0.2394
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No