Information card for entry 7037919

Structure parameters

• Formula: C26 H16 N2 O4 S Zn
• Calculated formula: C26 H16 N2 O4 S Zn
• Title of publication: Architectures and DFT calculations of polyrotaxane MOFs with nanoscale macrocycles.
• Authors of publication: Zhang, Ming-Dao; Zheng, Bao-Hui; Chen, Liang; Chen, Min-Dong; Tao, Tao; Chen, Kai; Cao, Hui
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 8
• Pages of publication: 3334 - 3339
• a: 8.2321 ± 0.001 Å
• b: 10.6749 ± 0.0013 Å
• c: 14.4681 ± 0.0017 Å
• α: 68.662 ± 0.002°
• β: 87.955 ± 0.002°
• γ: 72.429 ± 0.002°
• Cell volume: 1125.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0764
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1753
• Weighted residual factors for all reflections included in the refinement: 0.1819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No