Information card for entry 4036881

Structure parameters

• Formula: C60 H60 N4
• Calculated formula: C60 H60 N4
• SMILES: C12(CCCCC1)N=Cc1cccc(c1)C=NC1(CCCCC1)C#Cc1ccc(cc1)C#CC1(CCCCC1)N=Cc1cccc(c1)C=NC1(CCCCC1)C#Cc1ccc(cc1)C#C2
• Title of publication: Macrocyclic Tetraimines: Synthesis and Reversible Uptake of Diethyl Phthalate by a Porous Macrocycle.
• Authors of publication: Sanna, Elena; Escudero-Adán, Eduardo C; López, Carlos; Ballester, Pablo; Rotger, Carmen; Costa, Antonio
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 12
• Pages of publication: 5173 - 5180
• a: 10.9226 ± 0.0008 Å
• b: 10.4233 ± 0.0009 Å
• c: 20.7193 ± 0.0017 Å
• α: 90°
• β: 97.876 ± 0.003°
• γ: 90°
• Cell volume: 2336.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1278
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1751
• Weighted residual factors for all reflections included in the refinement: 0.2043
• 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