Information card for entry 4036880

Structure parameters

• Formula: C36 H36 N2
• Calculated formula: C36 H36 N2
• SMILES: c1(ccccc1)/C=N/C1(CCCCC1)C#Cc1ccc(C#CC2(CCCCC2)/N=C/c2ccccc2)cc1
• 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: 9.71 ± 0.01 Å
• b: 5.98 ± 0.004 Å
• c: 24.309 ± 0.015 Å
• α: 90°
• β: 92.459 ± 0.016°
• γ: 90°
• Cell volume: 1410.2 ± 1.9 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: 0.1611
• Residual factor for significantly intense reflections: 0.084
• Weighted residual factors for significantly intense reflections: 0.194
• Weighted residual factors for all reflections included in the refinement: 0.2341
• Goodness-of-fit parameter for all reflections included in the refinement: 0.849
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No