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Information card for entry 1516642
Preview
| Coordinates | 1516642.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C5 H5 Br Cl N |
|---|---|
| Calculated formula | C5 H5 Br Cl N |
| SMILES | Brc1ccc[nH+]c1.[Cl-] |
| Title of publication | The nature of halogen...halide synthons: theoretical and crystallographic studies. |
| Authors of publication | Awwadi, Firas F.; Willett, Roger D.; Peterson, Kirk A.; Twamley, Brendan |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2007 |
| Journal volume | 111 |
| Journal issue | 12 |
| Pages of publication | 2319 - 2328 |
| a | 4.7691 ± 0.001 Å |
| b | 7.7441 ± 0.0015 Å |
| c | 9.1529 ± 0.0018 Å |
| α | 84.26 ± 0.03° |
| β | 76.91 ± 0.03° |
| γ | 86.06 ± 0.03° |
| Cell volume | 327.23 ± 0.12 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0451 |
| Residual factor for significantly intense reflections | 0.0421 |
| Weighted residual factors for significantly intense reflections | 0.1084 |
| Weighted residual factors for all reflections included in the refinement | 0.1103 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1516642.cif |
| 132589 | 2015-03-02 | cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name *.cif | xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s*\'(\d*\.\d*)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion). |
1516642.cif |
| 117689 | 2014-06-15 | cif/ Adding structures of 1516637, 1516638, 1516639, 1516640, 1516641, 1516642, 1516643, 1516644, 1516645, 1516646, 1516647, 1516648, 1516649 via cif-deposit CGI script. |
1516642.cif |
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Users of the data should acknowledge the original authors of the
structural data.