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Information card for entry 4321639
Preview
| Coordinates | 4321639.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H16 Ag B11 Br11 N |
|---|---|
| Calculated formula | C12 H15 Ag B11 Br11 N |
| SMILES | [Ag]1([N]#CC)(c2c(cc(cc2C)C)C)[Br][B]2345[B]678([CH]9%10%11[B]%1226([B]269([B]9%13%10([B]%107%11([B]7%119([B]38%10([B]35%11([B]4%122([B]6%1373Br)[Br]1)Br)Br)Br)Br)Br)Br)Br)Br |
| 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 | 12.86 ± 0.0015 Å |
| b | 21.361 ± 0.002 Å |
| c | 12.233 ± 0.0016 Å |
| α | 90° |
| β | 89.964 ± 0.003° |
| γ | 90° |
| Cell volume | 3360.4 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.123 |
| Residual factor for significantly intense reflections | 0.078 |
| Weighted residual factors for significantly intense reflections | 0.1164 |
| Weighted residual factors for all reflections included in the refinement | 0.1306 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.209 |
| 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. |
4321639.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4321639.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4321639.cif |
| 19403 | 2011-05-09 | ../uploads/cif-deposit/cod/cif Adding structures of 4321639 via cif-deposit CGI script. |
4321639.cif |
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