Information card for entry 4126203

Structure parameters

• Formula: C16 H38 Cl3 N O7 Zn
• Calculated formula: C16 H38 Cl3 N O7 Zn
• SMILES: [Zn](Cl)(Cl)(Cl)[OH2].[NH3+]C(C)(C)C.C1COCCOCCOCCOCCOCCO1
• Title of publication: Crystalline Supramolecular Gyroscope with a Water Molecule as an Ultrasmall Polar Rotator Modulated by Charge-Assisted Hydrogen Bonds.
• Authors of publication: Li, Wang; He, Chun-Ting; Zeng, Ying; Ji, Cheng-Min; Du, Zi-Yi; Zhang, Wei-Xiong; Chen, Xiao-Ming
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 10.9602 ± 0.0005 Å
• b: 13.9583 ± 0.0006 Å
• c: 16.7483 ± 0.0007 Å
• α: 90°
• β: 104.56 ± 0.005°
• γ: 90°
• Cell volume: 2480 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.03
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.0601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No