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Information card for entry 2234345
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| Coordinates | 2234345.cif |
|---|---|
| Structure factors | 2234345.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | 4,16-dibromo-8,12-dibutyltetracyclo[8.8.0.0^2,7^.0^13,18^]octadeca- 1(10),2(7),3,5,8,11,13(18),14,16-nonaene |
|---|---|
| Chemical name | 2,11-Dibromo-5,8-dibutyl[4]helicene |
| Formula | C26 H26 Br2 |
| Calculated formula | C26 H26 Br2 |
| SMILES | Brc1cc2c3c4cc(Br)ccc4c(cc3cc(c2cc1)CCCC)CCCC |
| Title of publication | 2,11-Dibromo-5,8-dibutyl[4]helicene |
| Authors of publication | Isobe, Hiroyuki; Matsuno, Taisuke; Hitosugi, Shunpei; Nakanishi, Waka |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | o1239 |
| a | 7.611 ± 0.002 Å |
| b | 13.394 ± 0.004 Å |
| c | 22.552 ± 0.007 Å |
| α | 75.012 ± 0.004° |
| β | 84.682 ± 0.004° |
| γ | 79.067 ± 0.004° |
| Cell volume | 2178.2 ± 1.1 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0536 |
| Residual factor for significantly intense reflections | 0.0322 |
| Weighted residual factors for significantly intense reflections | 0.064 |
| Weighted residual factors for all reflections included in the refinement | 0.0693 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2234345.cif 2234345.hkl |
| 181265 | 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 2/23/43. |
2234345.cif 2234345.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. |
2234345.cif 2234345.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234345.cif 2234345.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. | 2234345.cif 2234345.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234345.cif 2234345.hkl |
| 55616 | 2012-05-05 | cif/ Adding structures of 2234345 via cif-deposit CGI script. |
2234345.cif |
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Users of the data should acknowledge the original authors of the
structural data.