Information card for entry 4333262

Structure parameters

• Formula: C24 H14 Br2 Cu N2 O4
• Calculated formula: C24 H14 Br2 Cu N2 O4
• SMILES: [Cu]12(OC(=O)c3ccc(c[n]13)c1ccc(cc1)Br)OC(=O)c1ccc(c[n]21)c1ccc(cc1)Br
• Title of publication: Unusual Oxidation of an N-Heterocycle Ligand in a Metal−Organic Framework
• Authors of publication: Han, Zhangang; Zhao, Yulong; Peng, Jun; Gómez-García, Carlos J.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 14
• Pages of publication: 5453 - 5455
• a: 15.837 ± 0.003 Å
• b: 14.029 ± 0.003 Å
• c: 20.124 ± 0.004 Å
• α: 90°
• β: 109.93 ± 0.03°
• γ: 90°
• Cell volume: 4203.3 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1216
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No