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Information card for entry 4117943
Preview
| Coordinates | 4117943.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C38 H34 B Br I2 N4 |
|---|---|
| Calculated formula | C38 H34 B Br I2 N4 |
| SMILES | c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.Ic1n(cc[n+]1c1cc(n2c(I)[n+](cc2)C)ccc1)C.[Br-] |
| Title of publication | Isothermal Calorimetric Titrations on Charge-Assisted Halogen Bonds: Role of Entropy, Counterions, Solvent, and Temperature |
| Authors of publication | Sebastian M. Walter; Florian Kniep; Laxmidhar Rout; Franz P. Schmidtchen; Eberhardt Herdtweck; Stefan M. Huber |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Pages of publication | 8507 - 8512 |
| a | 10.6294 ± 0.0003 Å |
| b | 14.2671 ± 0.0004 Å |
| c | 23.8757 ± 0.0007 Å |
| α | 90° |
| β | 102.499 ± 0.0012° |
| γ | 90° |
| Cell volume | 3534.95 ± 0.18 Å3 |
| Cell temperature | 123 ± 1 K |
| Ambient diffraction temperature | 123 ± 1 K |
| Number of distinct elements | 6 |
| 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 | 0.0159 |
| Residual factor for significantly intense reflections | 0.015 |
| Weighted residual factors for significantly intense reflections | 0.0383 |
| Weighted residual factors for all reflections included in the refinement | 0.0389 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4117943.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4117943.cif |
| 178950 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/79. |
4117943.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
4117943.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
4117943.cif |
| 75086 | 2013-03-07 | cif/ Adding structures of 4117943 via cif-deposit CGI script. |
4117943.cif |
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Users of the data should acknowledge the original authors of the
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