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Information card for entry 4514513
Preview
| Coordinates | 4514513.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 219698 (current) | 2019-10-28 | cif/ Adding structures of 4514513 via cif-deposit CGI script. |
4514513.cif |
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