Information card for entry 1545945

Structure parameters

• Formula: C60 H56 N4 O4
• Calculated formula: C60 H56 N4 O4
• SMILES: Oc1cc2C#CC34CC5(CC(C3)CC(C5)C4)C#Cc3cc(O)c(cc3)C=NCCN=Cc3c(O)cc(C#CC45CC6(C#Cc7cc(O)c(cc7)C=NCCN=Cc1cc2)CC(C4)CC(C6)C5)cc3
• Title of publication: Solvent-Dependent Self-Assembly and Crystal Structures of a Salen-Based Macrocycle.
• Authors of publication: Tominaga, Masahide; Takahashi, Eri; Ukai, Hiroyuki; Ohara, Kazuaki; Itoh, Tsutomu; Yamaguchi, Kentaro
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 7
• Pages of publication: 1508 - 1511
• a: 16.5759 ± 0.0006 Å
• b: 13.1086 ± 0.0005 Å
• c: 12.2124 ± 0.0005 Å
• α: 90°
• β: 108.101 ± 0.002°
• γ: 90°
• Cell volume: 2522.27 ± 0.17 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: 0.0496
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 0.847
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No