Information card for entry 7115725

Structure parameters

• Common name: IRMOF-3-AM4ClPh
• Formula: C45 H24 Cl3 N3 O16 Zn4
• Calculated formula: C45 H24 Cl3 N3 O16 Zn4
• Title of publication: Modulating H~2~ sorption in metal‒organic frameworks via ordered functional groups
• Authors of publication: Dau, Phuong V.; Cohen, Seth M.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2014
• Journal volume: 50
• Journal issue: 81
• Pages of publication: 12154 - 12157
• a: 25.384 ± 0.001 Å
• b: 25.384 ± 0.001 Å
• c: 25.384 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 16356.1 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.1882
• Residual factor for significantly intense reflections: 0.1544
• Weighted residual factors for significantly intense reflections: 0.4234
• Weighted residual factors for all reflections included in the refinement: 0.4419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.576
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No