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Information card for entry 7006324
Preview
| Coordinates | 7006324.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C5 H31 B18 N |
|---|---|
| Calculated formula | C5 H31 B18 N |
| SMILES | [BH]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[C]%102([B]2%10%1191[B]1968([BH]734[H]5)[BH]342[BH]256[BH]7%103[BH]382[BH]2%117[BH]73([BH]68([BH]145[H]9)[H]7)[H]2)[NH2+]C(C)(C)C |
| Title of publication | Macropolyhedral boron-containing cluster chemistry. Synthesis of the nineteen vertex monocarbaborane [9-(terBuNH2)-(anti)-9-CB18H20] by direct carbon-atom Aufbau. |
| Authors of publication | Jelínek, Tomás; Císarová, Ivana; Stíbr, Bohumil; Kennedy, John D. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2007 |
| Journal issue | 42 |
| Pages of publication | 4766 - 4768 |
| a | 8.2131 ± 0.0005 Å |
| b | 10.7095 ± 0.0007 Å |
| c | 12.585 ± 0.001 Å |
| α | 68.077 ± 0.006° |
| β | 72.693 ± 0.006° |
| γ | 72.317 ± 0.005° |
| Cell volume | 956.93 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0609 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.1215 |
| Weighted residual factors for all reflections included in the refinement | 0.1324 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179767 (current) | 2016-03-25 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/63. |
7006324.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7006324.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7006324.cif |
| 1186 | 2010-06-03 | Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing. | 7006324.cif |
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