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Information card for entry 4321206
Preview
| Coordinates | 4321206.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H23 B9 Cl9 N |
|---|---|
| Calculated formula | C18 H23 B9 Cl9 N |
| SMILES | [N+](C)(C)(C)Cc1ccccc1.Cl[B]1234[C]56(Cc7ccccc7)[B]781(Cl)[B]195(Cl)[B]526(Cl)[B]269(Cl)[B]981(Cl)[B]137(Cl)[B]452(Cl)[B]691Cl |
| Title of publication | Synthesis and Structural Characterization of Highly Chlorinated, Brominated, Iodinated, and Methylated Carborane Anions, 1-H-CB9X9-, 1-NH2-CB9X9- (X = Cl, Br, I), and 1-H-CB9(CH3)9- |
| 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 | 3582 - 3589 |
| a | 9.2258 ± 0.0018 Å |
| b | 13.043 ± 0.003 Å |
| c | 13.816 ± 0.003 Å |
| α | 79.17 ± 0.03° |
| β | 72.62 ± 0.03° |
| γ | 77.04 ± 0.03° |
| Cell volume | 1533.1 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1145 |
| Residual factor for significantly intense reflections | 0.0421 |
| Weighted residual factors for significantly intense reflections | 0.0893 |
| Weighted residual factors for all reflections included in the refinement | 0.1049 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179315 (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 4/32/12. |
4321206.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4321206.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4321206.cif |
| 18556 | 2011-05-02 | ../uploads/cif-deposit/cod/cif Adding structures of 4321206 via cif-deposit CGI script. |
4321206.cif |
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Users of the data should acknowledge the original authors of the
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