Information card for entry 7018961

Structure parameters

• Formula: C44 H0 Br0.5 O13 Zn4
• Calculated formula: C42.5 H16 Br0.48 O13 Zn4
• Title of publication: Functional tolerance in an isoreticular series of highly porous metal‒organic frameworks
• Authors of publication: Kim, Min; Boissonnault, Jake A.; Allen, Corinne A.; Dau, Phuong V.; Cohen, Seth M.
• Journal of publication: Dalton Transactions
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 20
• Pages of publication: 6277
• a: 41.336 ± 0.003 Å
• b: 41.336 ± 0.003 Å
• c: 17.554 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 25975 ± 5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.119
• Residual factor for significantly intense reflections: 0.0716
• Weighted residual factors for significantly intense reflections: 0.1895
• Weighted residual factors for all reflections included in the refinement: 0.2129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No