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Information card for entry 4343164
Preview
| Coordinates | 4343164.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38 H38 B9 I P2 |
|---|---|
| Calculated formula | C38 H38 B9 I P2 |
| SMILES | I[B]1234[BH]567[BH]89%10[CH]%11%12[CH]%13%14[BH]58%11[BH]16%13[B]3%14([P](c1ccccc1)(c1ccccc1)c1ccccc1)[BH]14[B]279([P](c2ccccc2)(c2ccccc2)c2ccccc2)[BH]%10%121 |
| Title of publication | Novel Synthetic Approach to Charge-Compensated Phosphonio-nido-Carboranes. Synthesis and Structural Characterization of Neutral Mono and Bis(Phosphonio) nido-ortho-Carboranes. |
| Authors of publication | Kabytaev, Kuanysh Z.; Safronov, Alexander V.; Sevryugina, Yulia V.; Barnes, Charles L.; Jalisatgi, Satish S.; Hawthorne, M. Frederick |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2015 |
| Journal volume | 54 |
| Journal issue | 8 |
| Pages of publication | 4143 - 4150 |
| a | 9.7556 ± 0.0004 Å |
| b | 25.5594 ± 0.0009 Å |
| c | 15.4202 ± 0.0006 Å |
| α | 90° |
| β | 95.005 ± 0.002° |
| γ | 90° |
| Cell volume | 3830.3 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0911 |
| Residual factor for significantly intense reflections | 0.0727 |
| Weighted residual factors for significantly intense reflections | 0.1467 |
| Weighted residual factors for all reflections included in the refinement | 0.1496 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.157 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_cif_authors_sg_Hall tag with _cod_original_sg_symbol_Hall tag and _cod_cif_authors_sg_H-M tag with _cod_original_sg_symbol_H-M tag in multiple entries sine the replaced tags are deprecated according to the COD CIF dictionary. |
4343164.cif |
| 137921 | 2015-06-04 | cif/ Adding structures of 4343164 via cif-deposit CGI script. |
4343164.cif |
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Users of the data should acknowledge the original authors of the
structural data.