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Information card for entry 2234552
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| Coordinates | 2234552.cif |
|---|---|
| Structure factors | 2234552.hkl |
| Original IUCr paper | HTML |
| Common name | 4,4-Difluoro-8-(4-iodophenyl)-1,3,5,7-tetramethyl-3a-aza-4a-azonia-4-borata- <i>s</i>-indacene |
|---|---|
| Chemical name | 2,2-difluoro-8-(4-iodophenyl)-4,6,10,12-tetramethyl-1λ^5^,3-diaza-2λ^4^- boratricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-1-ylium |
| Formula | C19 H18 B F2 I N2 |
| Calculated formula | C19 H18 B F2 I N2 |
| SMILES | Ic1ccc(cc1)C1=c2[n](c(cc2C)C)[B](F)(F)n2c1c(cc2C)C |
| Title of publication | 4,4-Difluoro-8-(4-iodophenyl)-1,3,5,7-tetramethyl-3a-aza-4a-azonia-4-borata-<i>s</i>-indacene |
| Authors of publication | Sun, Yongling |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | o1302 |
| a | 12.1004 ± 0.0003 Å |
| b | 8.1992 ± 0.0002 Å |
| c | 18.0607 ± 0.0004 Å |
| α | 90° |
| β | 90.577 ± 0.003° |
| γ | 90° |
| Cell volume | 1791.78 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0717 |
| Residual factor for significantly intense reflections | 0.0615 |
| Weighted residual factors for significantly intense reflections | 0.1528 |
| Weighted residual factors for all reflections included in the refinement | 0.1658 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181267 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/45. |
2234552.cif 2234552.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2234552.cif 2234552.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234552.cif 2234552.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2234552.cif 2234552.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234552.cif 2234552.hkl |
| 60022 | 2012-06-14 | cif/ Adding structures of 2234552 via cif-deposit CGI script. |
2234552.cif |
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Users of the data should acknowledge the original authors of the
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