Information card for entry 1548218

Structure parameters

• Formula: C27 H23 Cd N3 O5
• Calculated formula: C27 H23 Cd N3 O5
• Title of publication: Supramolecular-jack-like guest in ultramicroporous crystal for exceptional thermal expansion behaviour
• Authors of publication: Hao-Long Zhou; Yue-Biao Zhang; Jie-Peng Zhang; Xiao-Ming Chen
• Journal of publication: Nature Communications
• Year of publication: 2015
• Journal volume: 6
• Pages of publication: 6917
• a: 9.442 ± 0.0003 Å
• b: 17.6271 ± 0.0005 Å
• c: 14.8977 ± 0.0004 Å
• α: 90°
• β: 96.085 ± 0.003°
• γ: 90°
• Cell volume: 2465.53 ± 0.12 ų
• Cell temperature: 112 ± 2 K
• Ambient diffraction temperature: 112 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No