Information card for entry 7113069

Structure parameters

• Common name: (Zn!5$(mu!3$-OH)!2$(L)!4$(DMF)(H!2$O)).(DMF) (L = 1,3-azulene dicarboxylate)
• Chemical name: [Zn~5~(μ~3~-OH)~2~(L)~4~(DMF)(H~2~O)].(DMF) [L = 1,3-azulene dicarboxylate]
• Formula: C54 H42 N2 O21 Zn5
• Calculated formula: C54 H42 N2 O21 Zn5
• Title of publication: Azulene based metal-organic frameworks for strong adsorption of H2.
• Authors of publication: Barman, Samir; Furukawa, Hiroyasu; Blacque, Olivier; Venkatesan, Koushik; Yaghi, Omar M.; Berke, Heinz
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 42
• Pages of publication: 7981 - 7983
• a: 15.7939 ± 0.0002 Å
• b: 16.6435 ± 0.0001 Å
• c: 12.288 ± 0.0002 Å
• α: 90°
• β: 123.831 ± 0.002°
• γ: 90°
• Cell volume: 2683.19 ± 0.09 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No