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Information card for entry 2239137
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| Coordinates | 2239137.cif |
|---|---|
| Structure factors | 2239137.hkl |
| Original IUCr paper | HTML |
| Common name | 2,2-difluoro-12-methyl-1λ^5^,3-diaza-2λ^4^- borapentacyclo[11.7.0.0^3,11^.0^4,9^.0^15,20^]icosa- 1(20),4(9),10,12,14-pentaen-1-ylium, LD540 |
|---|---|
| Chemical name | 4,4-Difluoro-2,3;5,6-bis(tetramethylene)-4-bora-3a,4a-diaza-<i>s</i>-indacene |
| Formula | C18 H21 B F2 N2 |
| Calculated formula | C18 H21 B F2 N2 |
| Title of publication | 4,4-Difluoro-2,3;5,6-bis(tetramethylene)-4-bora-3a,4a-diaza-<i>s</i>-indacene (LD540) |
| Authors of publication | Salorinne, Kirsi; Tero, Tiia-Riikka; Lahtinen, Tanja |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 1 |
| Pages of publication | o74 |
| a | 8.8836 ± 0.0004 Å |
| b | 16.467 ± 0.001 Å |
| c | 11.4865 ± 0.0006 Å |
| α | 90° |
| β | 111.271 ± 0.003° |
| γ | 90° |
| Cell volume | 1565.85 ± 0.15 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0647 |
| Residual factor for significantly intense reflections | 0.0471 |
| Weighted residual factors for significantly intense reflections | 0.1144 |
| Weighted residual factors for all reflections included in the refinement | 0.1245 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181891 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/91. |
2239137.cif 2239137.hkl |
| 181310 | 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 2/23/91. |
2239137.cif 2239137.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. |
2239137.cif 2239137.hkl |
| 105026 | 2014-03-11 | cif/ hkl/ Adding structures of 2239137 via cif-deposit CGI script. |
2239137.cif 2239137.hkl |
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