Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4321637
Preview
| Coordinates | 4321637.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H37 Ag B11 Br5 Cl6 |
|---|---|
| Calculated formula | C28 H36 Ag B11 Br5 Cl6 |
| SMILES | [Ag]123([cH]4c(cc(c[c]14C)C)C)([cH]1[c]2(cc(cc1C)C)C)[Cl][B]1245[B]678([C]9%10%11[B]%12%136(Br)[B]6%14%11(Br)[B]%11%15%10(Br)[B]179(Br)[B]14%11(Cl)[B]46%15(Cl)[B]6%13%14(Cl)[B]28%12(Cl)[B]5146[Cl]3)Br.c1(cc(cc(c1)C)C)C |
| Title of publication | Weakly Coordinating Nature of a Carborane Cage Bearing Different Halogen Atoms. Synthesis and Structural Characterization of Icosahedral Mixed Halocarborane Anions, 1-H-CB11Y5X6- (X, Y = Cl, Br, I) |
| Authors of publication | Chi-Wing Tsang; Qingchuan Yang; Eric Tung-Po Sze; Thomas C. W. Mak; Dominic T. W. Chan; Zuowei Xie |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2000 |
| Journal volume | 39 |
| Pages of publication | 5851 - 5858 |
| a | 10.207 ± 0.002 Å |
| b | 13.402 ± 0.003 Å |
| c | 16.351 ± 0.003 Å |
| α | 90.64 ± 0.03° |
| β | 96.46 ± 0.03° |
| γ | 97.43 ± 0.03° |
| Cell volume | 2203.1 ± 0.8 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 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 | 0.1268 |
| Residual factor for significantly intense reflections | 0.0782 |
| Weighted residual factors for significantly intense reflections | 0.1572 |
| Weighted residual factors for all reflections included in the refinement | 0.1821 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.111 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179319 (current) | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/16. |
4321637.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4321637.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4321637.cif |
| 19401 | 2011-05-09 | ../uploads/cif-deposit/cod/cif Adding structures of 4321637 via cif-deposit CGI script. |
4321637.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.