Information card for entry 4114576

Structure parameters

• Formula: C40 H70 Br2 Cu2 N8 O20
• Calculated formula: C22 Br2 Cu2 N2 O14.6667
• Title of publication: Cu2[o-Br-C6H3(CO2)2]2(H2O)2.(DMF)8(H2O)2: A Framework Deliberately Designed To Have the NbO Structure Type
• Authors of publication: Mohamed Eddaoudi; Jaheon Kim; Michael O'Keeffe; Omar M. Yaghi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 376 - 377
• a: 21.607 ± 0.003 Å
• b: 21.607 ± 0.003 Å
• c: 21.607 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10087 ± 2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 229
• Hermann-Mauguin space group symbol: I m -3 m
• Hall space group symbol: -I 4 2 3
• Residual factor for all reflections: 0.1693
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.2215
• Weighted residual factors for all reflections included in the refinement: 0.284
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No