Information card for entry 4131910

Structure parameters

• Formula: C44 H4.6 O44.5 Zr6
• Calculated formula: C44 H4.6 O44.4998 Zr6
• Title of publication: Single-Crystal-to-Single-Crystal Postsynthetic Modification of a Metal-Organic Framework via Ozonolysis.
• Authors of publication: Albalad, Jorge; Xu, Heng; Gándara, Felipe; Haouas, Mohamed; Martineau-Corcos, Charlotte; Mas-Ballesté, Rubén; Barnett, Sarah A.; Juanhuix, Judith; Imaz, Inhar; Maspoch, Daniel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 6
• Pages of publication: 2028 - 2031
• a: 20.747 ± 0.004 Å
• b: 20.747 ± 0.004 Å
• c: 14.67 ± 0.003 Å
• α: 90°
• β: 135 ± 0.03°
• γ: 90°
• Cell volume: 4465 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0766
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.162
• Weighted residual factors for all reflections included in the refinement: 0.1791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.6199 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No