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Information card for entry 4503401
Preview
| Coordinates | 4503401.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C102 H116 Br10 Cu10 N12 O |
|---|---|
| Calculated formula | C102 H116 Br10 Cu10 N12 O |
| Title of publication | Copper(I) Bromide-Mediated Coupling of Imidazoles. Trapping and X-Ray Crystal Structures of the Reaction Intermediates |
| Authors of publication | Huang, Xue-Feng; Fu, Da-Wei; Xiong, Ren-Gen |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2008 |
| Journal volume | 8 |
| Journal issue | 6 |
| Pages of publication | 1795 |
| a | 11.0486 ± 0.0007 Å |
| b | 15.485 ± 0.001 Å |
| c | 16.3158 ± 0.0011 Å |
| α | 102.043 ± 0.001° |
| β | 102.727 ± 0.001° |
| γ | 94.078 ± 0.002° |
| Cell volume | 2642.8 ± 0.3 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0883 |
| Residual factor for significantly intense reflections | 0.0617 |
| Weighted residual factors for significantly intense reflections | 0.1507 |
| Weighted residual factors for all reflections included in the refinement | 0.1602 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179565 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/34. |
4503401.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). |
4503401.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4503401.cif |
| 41524 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503400, 4503401, 4503402 via cif-deposit CGI script. |
4503401.cif |
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