Information card for entry 7242704

Structure parameters

• Formula: C84 H120 Cl8 N6 O4 Zn2
• Calculated formula: C84 H120 Cl8 N6 O4 Zn2
• Title of publication: DCM self-trapping by the host deformation in flexible host‒guest molecules
• Authors of publication: Miao, Le-Ping; Qi, Qi; Han, Xiang-Bin; Zhang, Wen
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 23
• Pages of publication: 4136 - 4142
• a: 11.0806 ± 0.0002 Å
• b: 14.0971 ± 0.0003 Å
• c: 27.4716 ± 0.0006 Å
• α: 90°
• β: 96.807 ± 0.002°
• γ: 90°
• Cell volume: 4260.93 ± 0.15 ų
• Cell temperature: 100.5 ± 0.7 K
• Ambient diffraction temperature: 100.5 ± 0.7 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0954
• Residual factor for significantly intense reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.2378
• Weighted residual factors for all reflections included in the refinement: 0.2496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No