Information card for entry 7214140

Structure parameters

• Formula: C48 H44 Cu2 N18 O14
• Calculated formula: C48 H44 Cu2 N18 O14
• SMILES: C(=O)([O-])Cn1n[n](c2c1cccc2)[Cu]1([n]2[n](n(CC(=O)O)c3ccccc23)[Cu]([n]2c3c(cccc3)n(CC(=O)O)n2)([n]2nn(CC(=O)[O-])c3ccccc23)[n]2[n]1n(CC(=O)O)c1ccccc21)[n]1c2c(cccc2)n(CC(=O)O)n1.O.O
• Title of publication: Metal-directed assembly of coordination polymers with the versatile ligand 2-(1H-benzotriazol-1-yl) acetic acid: from discrete structures to two-dimensional networks
• Authors of publication: Wang, Jin-Hua; Tang, Gui-Mei; Wang, Yong-Tao; Qin, Ting-Xiao; Ng, Seik Weng
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 13
• Pages of publication: 2660
• a: 9.726 ± 0.012 Å
• b: 10.303 ± 0.013 Å
• c: 13.774 ± 0.017 Å
• α: 82.146 ± 0.018°
• β: 71.384 ± 0.018°
• γ: 83.78 ± 0.02°
• Cell volume: 1293 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1468
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No