Information card for entry 1564930

Structure parameters

• Formula: C20 H10 N4 O2
• Calculated formula: C20 H10 N4 O2
• SMILES: Oc1cc2cc(O)ccc2cc1.N#Cc1c(cc(c(c1)C#N)C#N)C#N
• Title of publication: Coordination Modulated On-Off Switching of Flexibility in a Metal-organic Framework
• Authors of publication: Albalad, jorge; Peralta, Ricardo; Huxley, Michael; Tsoukatos, Steven; Shi, Zhaolin; Zhang, Yue-Biao; Evans, Jack D.; Sumby, Christopher J.; Doonan, Christian J.
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 6.9147 ± 0.0002 Å
• b: 12.4146 ± 0.0003 Å
• c: 9.8883 ± 0.0002 Å
• α: 90°
• β: 109.765 ± 0.001°
• γ: 90°
• Cell volume: 798.84 ± 0.03 ų
• Cell temperature: 302 ± 2 K
• Ambient diffraction temperature: 302 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1722
• Weighted residual factors for all reflections included in the refinement: 0.1798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No