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Information card for entry 7113516
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| Coordinates | 7113516.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H12 Br3 N3 |
|---|---|
| Calculated formula | C14 H12 Br3 N3 |
| SMILES | Brc1[nH]c(c(Br)c1Br)C(C)(c1[nH]ccc1)c1[nH]ccc1 |
| Title of publication | Pentapyrrolic calix[4]pyrrole |
| Authors of publication | Warriner, Colin N.; Gale, Philip A.; Light, Mark E.; Hursthouse, Michael B. |
| Journal of publication | Chemical Communications (Cambridge, United Kingdom) |
| Year of publication | 2003 |
| Journal issue | 15 |
| Pages of publication | 1810 - 1811 |
| a | 17.13 ± 0.04 Å |
| b | 10.965 ± 0.008 Å |
| c | 17.45 ± 0.015 Å |
| α | 90° |
| β | 114.25 ± 0.07° |
| γ | 90° |
| Cell volume | 2988 ± 8 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0915 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for significantly intense reflections | 0.0952 |
| Weighted residual factors for all reflections included in the refinement | 0.1081 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 7103811 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 210696 (current) | 2018-09-10 | cif/7/ Updating bibliography in entries 7103811, 7113516. Marking entry 7113516 as a duplicate of entry 7103811. |
7113516.cif |
| 198632 | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_exptl_absorpt_correction_type' data item 'multi-scan' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 524 files were changed. |
7113516.cif |
| 180249 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/35. |
7113516.cif |
| 115104 | 2014-06-02 | cif/ Adding structures of 7113516 via cif-deposit CGI script. |
7113516.cif |
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