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Information card for entry 4321643
Preview
| Coordinates | 4321643.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C7 H23 B11 Br6 Cl6 N2 O |
|---|---|
| Calculated formula | C7 H23 B11 Br6 Cl6 N2 O |
| SMILES | [CH]1234[B]567([B]891([B]1%102([B]2%113([B]345([B]45%11([B]%11%102([B]291([B]168([B]734([B]5%1121Br)Br)Br)Br)Br)Br)Cl)Cl)Cl)Cl)Cl.[Cl-].C[NH+](C)C.C[NH+](C)C.O |
| 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 | 12.236 ± 0.002 Å |
| b | 16.843 ± 0.003 Å |
| c | 18.064 ± 0.004 Å |
| α | 62.98 ± 0.03° |
| β | 81.45 ± 0.03° |
| γ | 80.92 ± 0.03° |
| Cell volume | 3262.4 ± 1.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.157 |
| Residual factor for significantly intense reflections | 0.0558 |
| Weighted residual factors for significantly intense reflections | 0.1483 |
| Weighted residual factors for all reflections included in the refinement | 0.1839 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.963 |
| 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. |
4321643.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4321643.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4321643.cif |
| 19407 | 2011-05-09 | ../uploads/cif-deposit/cod/cif Adding structures of 4321643 via cif-deposit CGI script. |
4321643.cif |
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