Crystallography Open Database

Information card for entry 8101706

Preview

Coordinates	8101706.cif
External links	ChemSpider; PubChem

Structure parameters

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 F_obs	No

Version history

Revision	Date	Message	Files
301880 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure.	8101706.cif
202018	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