Information card for entry 4514513

Structure parameters

• Formula: C153 H171 Cd3 N45 O54
• Calculated formula: C144 H96 Cd3 N36 O30
• SMILES: c1c2c3c4c5c1C(C)c1cc6c7c(c1OCO5)Cn1nc[n]([Cd]58([n]9cn(nc9)Cc9c%10c%11cc%12c9OCOc9c%13c%14c(cc9C%12C)C(c9cc%12c(c(c9OCO%14)Cn9nc[n]([Cd]%14([n]%15cn(nc%15)Cc%15c%16c%17cc%18c%15OCOc%15c%19c%20c(cc%15C%18C)C(c%15cc%18c(c(c%15OCO%20)Cn%15nc[n]([Cd]([n]%20cn(nc%20)C4)([OH2])([OH2])([n]4cn(nc4)Cc4c(c(C2C)cc2c4OCOc4c(c(c(cc4C2C)C6C)OCO7)Cn2nc[n]5c2)OCO3)[n]2cn(nc2)C%19)c%15)OCOc2c(c(c(C%17C)cc2C%18C)OCO%16)Cn2nc[n]%14c2)C)([n]2cn(nc2)C%13)([OH2])[OH2])c9)OCOc2c(c(c(C%11C)cc2C%12C)OCO%10)Cn2nc[n]8c2)C)([OH2])[OH2])c1
• Title of publication: Metal-Assembled, Resorcin[4]arene-Based Molecular Trimer for Efficient Removal of Toxic Dichromate Pollutants and Knoevenagel Condensation Reaction.
• Authors of publication: Han, Xue; Xu, Ya-Xin; Yang, Jin; Xu, Xianxiu; Li, Cheng-Peng; Ma, Jian-Fang
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2019
• Journal volume: 11
• Journal issue: 17
• Pages of publication: 15591 - 15597
• a: 29.191 ± 0.0011 Å
• b: 29.191 ± 0.0011 Å
• c: 12.9618 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 9565.2 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 194
• Hermann-Mauguin space group symbol: P 63/m m c
• Hall space group symbol: -P 6c 2c
• Residual factor for all reflections: 0.1431
• Residual factor for significantly intense reflections: 0.0804
• Weighted residual factors for significantly intense reflections: 0.2409
• Weighted residual factors for all reflections included in the refinement: 0.2804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No