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Information card for entry 8102171
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| Coordinates | 8102171.cif |
|---|---|
| External links | ChemSpider |
| Chemical name | N,N'-dimethylphosphoramidochloridic acid 4-methyl phenyl ester |
|---|---|
| Formula | C9 H13 Cl N O2 P |
| Calculated formula | C9 H13 Cl N O2 P |
| SMILES | ClP(=O)(Oc1ccc(cc1)C)N(C)C |
| Title of publication | Crystal structure of N,N-dimethylphosphoramidochloridic acid 4-methylphenyl ester, ClP(O)[N(CH~3~)~2~][OC~6~H~4~(CH~3~)] |
| Authors of publication | Ghadimi, Saied; Valmoozi, Ali A. E.; Pourayoubi, Mehrdad |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2007 |
| Journal volume | 222 |
| Journal issue | 3 |
| Pages of publication | 339 - 340 |
| a | 6.0555 ± 0.0012 Å |
| b | 6.8582 ± 0.0014 Å |
| c | 14.37 ± 0.003 Å |
| α | 98.111 ± 0.005° |
| β | 97.798 ± 0.005° |
| γ | 105.44 ± 0.005° |
| Cell volume | 560 ± 0.2 Å3 |
| Cell temperature | 100 ± 0.2 K |
| Ambient diffraction temperature | 100 ± 0.2 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 | 0.0374 |
| Residual factor for significantly intense reflections | 0.0315 |
| Weighted residual factors for significantly intense reflections | 0.0776 |
| Weighted residual factors for all reflections included in the refinement | 0.082 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202018 (current) | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8102171.cif |
| 176728 | 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 8. |
8102171.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 {}' |
8102171.cif |
| 108388 | 2014-03-31 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8102171.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102171.cif |
| 12910 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102171 via cif-deposit CGI script. |
8102171.cif |
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Users of the data should acknowledge the original authors of the
structural data.