Crystallography Open Database

Information card for entry 2238852

Preview

Coordinates	2238852.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2,2,2-Trifluoro-<i>N</i>-(2-iodophenyl)acetamide
Formula	C8 H5 F3 I N O
Calculated formula	C8 H5 F3 I N O
SMILES	O=C(C(F)(F)F)Nc1ccccc1I
Title of publication	2,2,2-Trifluoro-<i>N</i>-(2-iodophenyl)acetamide
Authors of publication	Ruchun, Yang; Hui, Zhang; BanPeng, Cao
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	o1749
a	15.8871 ± 0.0001 Å
b	15.8871 ± 0.0001 Å
c	15.93 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	4020.73 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0788
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.0833
Weighted residual factors for all reflections included in the refinement	0.1046
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238852.cif
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238852.cif
92109	2014-01-12	cif/ Adding structures of 2238852 via cif-deposit CGI script.	2238852.cif