Information card for entry 2243746

Structure parameters

• Chemical name: Di-<i>tert</i>-butyl <i>N</i>,<i>N</i>'-{[13,15,28,30,31,33-hexaethyl-3,10,18,25,32,34-hexaazapentacyclo[25.3.1.1^5,8^.1^12,16^.1^20,23^]tetratriaconta-1(31),3,5,7,9,12(33),13,15,18,20,22,24,27,29-tetradecaene-14,29-diyl]bis(methylene)}dicarbamate methanol disolvate
• Formula: C54 H80 N8 O6
• Calculated formula: C54 H80 N8 O6
• SMILES: C(=O)(OC(C)(C)C)NCc1c(c2c(c(c1CC)CN=Cc1[nH]c(C=NCc3c(c(c(c(c3CC)CN=Cc3[nH]c(C=NC2)cc3)CC)CNC(=O)OC(C)(C)C)CC)cc1)CC)CC.CO.CO
• Title of publication: Crystal structure of a methanol solvate of a macrocycle bearing two flexible side-arms
• Authors of publication: Amrhein, Felix; Schwarzer, Anke; Mazik, Monika
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 3
• Pages of publication: 233 - 236
• a: 13.8395 ± 0.0009 Å
• b: 20.0443 ± 0.0019 Å
• c: 9.6347 ± 0.0009 Å
• α: 90°
• β: 102.8 ± 0.003°
• γ: 90°
• Cell volume: 2606.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0503
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes