Crystallography Open Database

Information card for entry 7052519

Preview

Coordinates	7052519.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H13 Cl N2 O
Calculated formula	C12 H13 Cl N2 O
SMILES	O=c1n(c(cc(C)[nH+]1)C)c1ccccc1.[Cl-]
Title of publication	Crystal engineering of neutral N-arylpyrimidinones and their HCl and HNO3 adducts with a C‒H⋯O supramolecular synthon. Implications for non-linear optics
Journal of publication	New Journal of Chemistry
Year of publication	2001
Journal volume	25
Journal issue	12
Pages of publication	1520
a	6.801 ± 0.001 Å
b	12.199 ± 0.001 Å
c	7.327 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	607.89 ± 0.13 Å³
Cell temperature	296.2 K
Ambient diffraction temperature	296.2 K
Number of distinct elements	5
Space group number	31
Hermann-Mauguin space group symbol	P m n 21
Hall space group symbol	P 2ac -2
Residual factor for all reflections	0.0398
Residual factor for significantly intense reflections	0.04
Weighted residual factors for all reflections	0.052
Weighted residual factors for all reflections included in the refinement	0.052
Goodness-of-fit parameter for all reflections	2.008
Goodness-of-fit parameter for all reflections included in the refinement	2.01
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
193981 (current)	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.	7052519.cif
193017	2017-03-04	cif/7/05/25/ (antanas@kurmis) Changing the values of the '_geom_angle_atom_site_label_1', '_geom_angle_atom_site_label_2', '_geom_angle_atom_site_label_3' and '_geom_bond_atom_site_label_1' data items to match those of the '_atom_site_label' data item in order to relate data from different loops in entry 7052519.	7052519.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7052519.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	7052519.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052519.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7052519.cif
3926	2010-12-16	../uploads/cif-deposit/cod/cif Adding structures of 7052519 via cif-deposit CGI script.	7052519.cif