Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1515031
Preview
| Coordinates | 1515031.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C88 H178 Cu5 Ga30 N23 S54 |
|---|---|
| Calculated formula | C52 Cu4.96 Ga30.04 N12 S54 |
| SMILES | [Ga]12(S[Ga]34S[Ga]56S[Ga]78S[Ga]9(S[Ga]%10%11[S]7[Ga]7%12[S]5[Ga]5%13[S]3[Ga]3(S1)S[Ga]1%14[S]5[Cu]5%15[S]7[Ga]7(S%10)S[Ga]%10%16[S]5[Ga]5(S1)S[Ga](S%10)(S[Ga]1%10[S]5[Ga]5%17[S]%14[Cu]%14%18[S]3[Ga]3(S2)[S]4[Ga]24[S]6[Ga]6%19[S]8[Ga]8(S9)[S]%11[Ga]9%11[S]%126[Cu]6([S]%13%142)[S]%155[Ga]([S]79)([S]%161)[S]1[Cu]25[S]76[Ga]69[S]4[Ga]4(S3)[S]%18[Cu]37[S]%17[Ga]1(S%10)S[Ga]17[S]3[Ga]3(S4)[S]9[Ga](S[Ga]([S]%196)(S8)[S]%112)([S]51)S[Ga](S3)(S7)=S)=S)[n]1ccn(c1C)CCCC)[n]1ccn(c1C)CCCC.n1(cc[n+](c1C)CCCC)C.n1(cc[n+](c1C)CCCC)C.n1(cc[n+](c1C)CCCC)C.n1(cc[n+](c1C)CCCC)C |
| Title of publication | Largest discrete supertetrahedral clusters synthesized in ionic liquids |
| Authors of publication | Xiong, Wei-Wei; Li, Jian-Rong; Hu, Bing; Tan, Bin; Li, Ren-Fu; Huang, Xiao-Ying |
| Journal of publication | Chemical Science |
| Year of publication | 2012 |
| Journal volume | 3 |
| Journal issue | 4 |
| Pages of publication | 1200 |
| a | 22.414 ± 0.009 Å |
| b | 23.022 ± 0.009 Å |
| c | 23.782 ± 0.009 Å |
| α | 95.8178 ± 0.0002° |
| β | 116.725 ± 0.003° |
| γ | 114.544 ± 0.004° |
| Cell volume | 9322 ± 6 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.093 |
| Residual factor for significantly intense reflections | 0.0753 |
| Weighted residual factors for significantly intense reflections | 0.1712 |
| Weighted residual factors for all reflections included in the refinement | 0.1816 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1515031.cif |
| 110845 | 2014-04-20 | cif/ Adding structures of 1515031, 1515032, 1515033, 1515034 via cif-deposit CGI script. |
1515031.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.