Information card for entry 7219314

Structure parameters

• Formula: C37 H57 Cu N5 O11
• Calculated formula: C34 H46 Cu N4 O8
• SMILES: [NH]12CC[N]3([Cu]41[N](Cc1cc(cc(c1)C(=O)[O-])C(=O)O)([C@H](CC2(C)C)C)CC[NH]4C(C)(C)C[C@H]3C)Cc1cc(cc(c1)C(=O)[O-])C(=O)O
• Title of publication: Syntheses, structures, gas adsorption and reversible iodine adsorption of two porous Cu(ii) MOFs
• Authors of publication: Zhang, Hong-Mei; Wu, Hua; Liu, Ying-Ying; Yang, Jin; Kang, Da-Wei; Ma, Jian-Fang
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 7
• Pages of publication: 1583
• a: 18.999 ± 0.0008 Å
• b: 18.999 ± 0.0008 Å
• c: 37.095 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 11596 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.076
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1557
• Weighted residual factors for all reflections included in the refinement: 0.165
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No