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Information card for entry 8101706
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Coordinates | 8101706.cif |
---|---|
External links | ChemSpider |
Formula | C7 H11 Cl N O4 P |
---|---|
Calculated formula | C7 H11 Cl N O4 P |
SMILES | Clc1ccc(C[NH3+])cc1.P(=O)(O)(O)[O-] |
Title of publication | Crystal structure of 4-chlorobenzylammonium dihydrogenmonophosphate, (ClC~7~H~6~NH~3~)~H2~PO~4~ |
Authors of publication | H. Dhaouadi; H. Marouani; M. Rzaigui |
Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
Year of publication | 2005 |
Journal volume | 220 |
Journal issue | 2 |
Pages of publication | 135 - 136 |
a | 7.246 ± 0.002 Å |
b | 9.134 ± 0.002 Å |
c | 30.518 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2019.8 ± 0.7 Å3 |
Cell temperature | 296 K |
Ambient diffraction temperature | 296 K |
Number of distinct elements | 6 |
Space group number | 60 |
Hermann-Mauguin space group symbol | P b c n |
Hall space group symbol | -P 2n 2ab |
Residual factor for all reflections | 0.0586 |
Residual factor for significantly intense reflections | 0.059 |
Weighted residual factors for all reflections | 0.078 |
Weighted residual factors for all reflections included in the refinement | 0.078 |
Goodness-of-fit parameter for all reflections | 1.96 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.96 |
Diffraction radiation wavelength | 0.5608 Å |
Diffraction radiation type | AgKα |
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. |
8101706.cif |
193981 | 2017-03-05 | cod/ (antanas@kurmis) Correcting misspelt data item names by using the 'cod_correct_tags' script and the replacement file 'data/replacement-values/replacement_tags.lst' from the cod-tools repository (rev. 5006). The correction was mainly focused on removing misspelt versions of the '_geom_*' data items. |
8101706.cif |
192837 | 2017-03-03 | cif/8/10/ (antanas@echidna.ibt.lt) Changing the values of the '_atom_site_label' and related data items (e. g. '_atom_site_aniso_label') to match each other in order to relate data from different loops in entries 8100069, 8100127, 8101029, 8101576, 8101706, 8101716, 8101760, 8101761, 8101767, 8103003. |
8101706.cif |
176466 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8101706.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 {}' |
8101706.cif |
107927 | 2014-03-24 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101706.cif |
35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101706.cif |
12445 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101706 via cif-deposit CGI script. |
8101706.cif |
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Users of the data should acknowledge the original authors of the
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