Crystallography Open Database

Information card for entry 4319111

4319110 << 4319111 >> 4319112

Preview

Coordinates	4319111.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Chemical name	(Trifluoromethyl)iodine chloride fluoride
Formula	C Cl F4 I
Calculated formula	C Cl F4 I
SMILES	C(F)([I](F)Cl)(F)F
Title of publication	Crystal Structure of CF3I(Cl)F
Authors of publication	Rolf Minkwitz; Michael Berkei
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	36 - 38
a	6.898 ± 0.001 Å
b	7.31 ± 0.001 Å
c	20.127 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1014.9 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	64
Hermann-Mauguin space group symbol	C m c e
Hall space group symbol	-C 2ac 2
Residual factor for all reflections	0.0409
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for all reflections	0.0999
Weighted residual factors for significantly intense reflections	0.0981
Goodness-of-fit parameter for all reflections	1.149
Goodness-of-fit parameter for significantly intense reflections	1.195
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301837 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure.	4319111.cif
264242	2021-04-16	cif/4 Fixing some Z values and formulae	4319111.cif
179271	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/91.	4319111.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4319111.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 {}'	4319111.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319111.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319111.cif
15843	2011-03-18	../uploads/cif-deposit/cod/cif Adding structures of 4319111 via cif-deposit CGI script.	4319111.cif