Information card for entry 1571125

Structure parameters

• Formula: C126 H124 Cl8 N4 O24
• Calculated formula: C126 H124 Cl8 N4 O24
• 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: 18.227 ± 0.005 Å
• b: 18.218 ± 0.005 Å
• c: 19.01 ± 0.005 Å
• α: 90°
• β: 111.022 ± 0.004°
• γ: 90°
• Cell volume: 5892 ± 3 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1149
• Residual factor for significantly intense reflections: 0.0801
• Weighted residual factors for significantly intense reflections: 0.2302
• Weighted residual factors for all reflections included in the refinement: 0.2671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No