Information card for entry 1571124

Structure parameters

• Formula: C56 H64 Cl4 O10
• Calculated formula: C56 H64 Cl4 O10
• SMILES: COc1c2cc(c(c1)OC)C(=O)c1c(cc(c(c1)C13CC4CC(C1)CC(C3)(C4)c1cc(c(cc1OC)OC)C(=O)c1cc(c(cc1OC)OC)C13CC4CC2(C3)CC(C1)C4)OC)OC.C(Cl)Cl.C(Cl)Cl
• 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: 14.54 ± 0.05 Å
• b: 15.25 ± 0.05 Å
• c: 15.42 ± 0.05 Å
• α: 114.04 ± 0.04°
• β: 99.38 ± 0.04°
• γ: 112.59 ± 0.04°
• Cell volume: 2668 ± 15 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2078
• Residual factor for significantly intense reflections: 0.0908
• Weighted residual factors for significantly intense reflections: 0.24
• Weighted residual factors for all reflections included in the refinement: 0.3195
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No