Information card for entry 7103260

Structure parameters

• Common name: 53% IRMOF-3 Ph-Urea
• Formula: C39.13 H27 Cl11.5 N4.63 O14.5 Zn4
• Calculated formula: C24 O13 Zn4
• Title of publication: Covalent modification of a metal-organic framework with isocyanates: probing substrate scope and reactivity.
• Authors of publication: Dugan, Emily; Wang, Zhenqiang; Okamura, Marilyn; Medina, Annette; Cohen, Seth M
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 29
• Pages of publication: 3366 - 3368
• a: 25.6761 ± 0.0009 Å
• b: 25.6761 ± 0.0009 Å
• c: 25.6761 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 16927.3 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 225
• Hermann-Mauguin space group symbol: F m -3 m
• Hall space group symbol: -F 4 2 3
• Residual factor for all reflections: 0.0892
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1455
• Weighted residual factors for all reflections included in the refinement: 0.1579
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No