Crystallography Open Database

Information card for entry 7217881

Preview

Coordinates	7217881.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	iodinephenyl trifluoromethyl pyrazole
Chemical name	1-(dimethylethyl)-5-(4-iodinephenyl)-3-(trifluoromethyl)-1H-pyrazole
Formula	C14 H14 F3 I N2
Calculated formula	C14 H14 F3 I N2
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	9.3152 ± 0.0007 Å
b	9.5241 ± 0.0007 Å
c	17.5001 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	1552.59 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0538
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.1143
Weighted residual factors for all reflections included in the refinement	0.1234
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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.	7217881.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 {}'	7217881.cif
122727	2014-09-03	cif/ Adding structures of 7217881, 7217882, 7217883, 7217884, 7217885, 7217886 via cif-deposit CGI script.	7217881.cif