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Information card for entry 4121282
Preview
| Coordinates | 4121282.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C75 H76 Cl19.25 N4 O11.75 P |
|---|---|
| Calculated formula | C75 H76 Cl19.25 N4 O11.75 P |
| Title of publication | Superbases in Confined Space: Control of the Basicity and Reactivity of the Proton Transfer |
| Authors of publication | Bastien Chatelet; Heinz Gornitzka; Véronique Dufaud; Erwann Jeanneau; Jean-Pierre Dutasta; Alexandre Martinez |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 18659 - 18664 |
| a | 15.3011 ± 0.0017 Å |
| b | 19.814 ± 0.002 Å |
| c | 30.622 ± 0.003 Å |
| α | 73.074 ± 0.004° |
| β | 89.875 ± 0.004° |
| γ | 86.771 ± 0.004° |
| Cell volume | 8866.6 ± 1.6 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 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 | 0.2236 |
| Residual factor for significantly intense reflections | 0.1446 |
| Weighted residual factors for significantly intense reflections | 0.3008 |
| Weighted residual factors for all reflections included in the refinement | 0.3392 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.115 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198632 (current) | 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. |
4121282.cif |
| 179014 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/12. |
4121282.cif |
| 107472 | 2014-03-19 | cif/ Adding structures of 4121282 via cif-deposit CGI script. |
4121282.cif |
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Users of the data should acknowledge the original authors of the
structural data.