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Information card for entry 7023433
Preview
| Coordinates | 7023433.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C126 H90 Cu6 N12 |
|---|---|
| Calculated formula | C126 H90 Cu6 N12 |
| SMILES | [Cu]1n2[n]3[Cu]n4[n]5[Cu]n6[n]1c(c1ccccc1)c(c6c1ccccc1)Cc1ccc6c(c1)cc(cc6)Cc1c([n]6[Cu]n7[n]([Cu]n8[n]([Cu]n6c1c1ccccc1)c(c1ccccc1)c(Cc1cc6cc(Cc(c4c4ccccc4)c5c4ccccc4)ccc6cc1)c8c1ccccc1)c(c1ccccc1)c(Cc1ccc4ccc(Cc(c2c2ccccc2)c3c2ccccc2)cc4c1)c7c1ccccc1)c1ccccc1 |
| Title of publication | Trigonal prismatic Cu(i) and Ag(i) pyrazolato nanocage hosts: encapsulation of S8 and hydrocarbon guests. |
| Authors of publication | Duan, Peng-Cheng; Wang, Zhao-Yang; Chen, Jing-Huo; Yang, Guang; Raptis, Raphael G. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2013 |
| Journal volume | 42 |
| Journal issue | 42 |
| Pages of publication | 14951 - 14954 |
| a | 28.719 ± 0.006 Å |
| b | 17.244 ± 0.003 Å |
| c | 25.316 ± 0.005 Å |
| α | 90° |
| β | 110.65 ± 0.03° |
| γ | 90° |
| Cell volume | 11732 ± 5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0752 |
| Residual factor for significantly intense reflections | 0.0492 |
| Weighted residual factors for significantly intense reflections | 0.1134 |
| Weighted residual factors for all reflections included in the refinement | 0.1247 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.966 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301848 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
7023433.cif |
| 179939 | 2016-03-25 | cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/34. |
7023433.cif |
| 90532 | 2013-11-18 | cif/ Adding structures of 7023433, 7023434, 7023435 via cif-deposit CGI script. |
7023433.cif |
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