Information card for entry 7128831

Structure parameters

• Formula: C66 H67.5 N6
• Calculated formula: C66 H67.5 N6
• SMILES: N/1=C\c2ccc(c3ccc(/C=N/[C@@H]4[C@@H](N=Cc5ccc(cc5)c5ccc(/C=N/[C@H]6CCCC[C@@H]6/N=C/c6ccc(c7ccc(/C=N/[C@@H]8[C@@H]1CCCC8)cc7)cc6)cc5)CCCC4)cc3)cc2.c1(cc(ccc1)C)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: 15.649 ± 0.008 Å
• b: 19.895 ± 0.011 Å
• c: 20.237 ± 0.011 Å
• α: 81.409 ± 0.015°
• β: 69.174 ± 0.014°
• γ: 70.838 ± 0.014°
• Cell volume: 5559 ± 5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1969
• Residual factor for significantly intense reflections: 0.0985
• Weighted residual factors for significantly intense reflections: 0.2409
• Weighted residual factors for all reflections included in the refinement: 0.284
• Goodness-of-fit parameter for all reflections included in the refinement: 0.893
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No