Information card for entry 7214807

Structure parameters

• Formula: C83 H69 Cd4 N15 O17
• Calculated formula: C83 H69 Cd4 N15 O17
• SMILES: [Cd]123([O]=C(O)c4[n]2c(n2[Cd]5(OC(=O)c42)(OC(=O)c2[n]5c(n4[Cd]5(OC(=O)c6[n]5c(n5[Cd]7([O]=C(O)c8[n]7c(n3c8C(=O)O1)c1ccc(cc1)C)([O]=C(O)c65)([n]1ccccc1)[n]1ccccc1)c1ccc(cc1)C)([O]=C(O)c24)([n]1ccccc1)[n]1ccccc1)c1ccc(cc1)C)([n]1ccccc1)[n]1ccccc1)c1ccc(cc1)C)([OH2])[n]1ccccc1
• Title of publication: Metal‒organic frameworks constructed from imidazole dicarboxylates bearing aromatic substituents at the 2-position
• Authors of publication: Zhang, Yu; Luo, Xiaobo; Yang, Zeli; Li, Gang
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 21
• Pages of publication: 7382
• a: 15.0195 ± 0.0007 Å
• b: 15.2813 ± 0.0007 Å
• c: 19.1307 ± 0.001 Å
• α: 103.351 ± 0.004°
• β: 91.289 ± 0.004°
• γ: 93.269 ± 0.004°
• Cell volume: 4262.3 ± 0.4 ų
• Cell temperature: 291.15 K
• Ambient diffraction temperature: 291.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0741
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No