Information card for entry 1571126

Structure parameters

• Chemical name: Mac
• Formula: C54 H64 O8
• Calculated formula: C54 H64 O8
• SMILES: c12c(cc(c(c2)Cc2cc(c(cc2OC)OC)C23CC4(c5c(cc(c(c5)Cc5cc(c(cc5OC)OC)C56CC71CC(CC(C6)C7)C5)OC)OC)CC(CC(C3)C4)C2)OC)OC
• Title of publication: Keto-Adamantane-Based Macrocycle Crystalline Supramolecular Assemblies Showing Selective Vapochromism to Tetrahydrofuran.
• Authors of publication: Li, Zunhua; Tan, Yingzi; Ding, Manhua; Tang, Linli; Zeng, Fei
• Journal of publication: Molecules (Basel, Switzerland)
• Year of publication: 2024
• Journal volume: 29
• Journal issue: 3
• Pages of publication: 719
• a: 21.174 ± 0.003 Å
• b: 21.174 ± 0.003 Å
• c: 13.5099 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5245.5 ± 1.3 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 3
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.1165
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1418
• Weighted residual factors for all reflections included in the refinement: 0.167
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No