Crystallography Open Database

Information card for entry 7217882

Preview

Coordinates	7217882.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	methyl trichloromethylpyrazolo pyrimidine
Chemical name	2-methyl-7-trichloromethylpyrazolo [1,5-a] pyrimidine
Formula	C8 H6 Cl3 N3
Calculated formula	C8 H6 Cl3 N3
SMILES	ClC(Cl)(Cl)c1ccnc2cc(C)nn12
Title of publication	Energetic and Topological Approach for Characterization of Supramolecular Clusters in Organic Crystals
Authors of publication	Frizzo, Clarissa Piccinin; Martins, Marcos A. P.; Tier, Aniele; Gindri, Izabelle M.; Meyer, Alexandre R.; Zanatta, Nilo; Bonacorso, Helio G.; Martins, Anna C. L.
Journal of publication	RSC Adv.
Year of publication	2014
a	15.307 ± 0.002 Å
b	9.451 ± 0.0014 Å
c	6.9446 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1004.7 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0682
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1202
Weighted residual factors for all reflections included in the refinement	0.135
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180509 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/78.	7217882.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 {}'	7217882.cif
122727	2014-09-03	cif/ Adding structures of 7217881, 7217882, 7217883, 7217884, 7217885, 7217886 via cif-deposit CGI script.	7217882.cif