Information card for entry 1540667

Structure parameters

• Formula: C60 H81 N9 O13 Zn2
• Calculated formula: C60 H73 N9 O13 Zn2
• Title of publication: Guest-triggered assembly of zinc(ii) supramolecular isomers with accompanying dimensional change and reversible single-crystal-to-single-crystal transformation
• Authors of publication: Ju, Huiyeong; Park, In-Hyeok; Lee, Eunji; Kim, Seulgi; Jung, Jong Hwa; Ikeda, Mari; Habata, Yoichi; Lee, Shim Sung
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 9
• Pages of publication: 1600
• a: 10.3361 ± 0.0004 Å
• b: 20.4349 ± 0.0007 Å
• c: 16.2418 ± 0.0005 Å
• α: 90°
• β: 91.807 ± 0.002°
• γ: 90°
• Cell volume: 3428.8 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.1281
• Residual factor for significantly intense reflections: 0.0782
• Weighted residual factors for significantly intense reflections: 0.2376
• Weighted residual factors for all reflections included in the refinement: 0.2753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No