Information card for entry 1508525

Structure parameters

• Formula: C54 H24 O13 Zn4
• Calculated formula: C54 H24 O13 Zn4
• Title of publication: Hydrogen Storage in New Metal‒Organic Frameworks
• Authors of publication: Tranchemontagne, David J.; Park, Kyo Sung; Furukawa, Hiroyasu; Eckert, Juergen; Knobler, Carolyn B.; Yaghi, Omar M.
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2012
• Journal volume: 116
• Journal issue: 24
• Pages of publication: 13143
• a: 31.114 ± 0.002 Å
• b: 31.114 ± 0.002 Å
• c: 39.28 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 32932 ± 4 ų
• Cell temperature: 258 ± 2 K
• Ambient diffraction temperature: 258 ± 2 K
• Number of distinct elements: 4
• Space group number: 153
• Hermann-Mauguin space group symbol: P 32 1 2
• Hall space group symbol: P 32 2 (0 0 2)
• Residual factor for all reflections: 0.0978
• Residual factor for significantly intense reflections: 0.0782
• Weighted residual factors for significantly intense reflections: 0.2221
• Weighted residual factors for all reflections included in the refinement: 0.2338
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1507800
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No