Crystallography Open Database

Information card for entry 4321084

Preview

Coordinates	4321084.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Chemical name	trifluoroacrylonitrile
Formula	C3 F3 N
Calculated formula	C3 F3 N
Title of publication	Crystal and Molecular Structures of Trifluoroacrylonitrile, F2CCF-CN, and Trifluorovinyl Isocyanide, F2CCF-NC, by Low-Temperature X-ray Crystallography and ab Initio Calculations
Authors of publication	Jürgen Buschmann; Sven Kleinhenz; Dieter Lentz; Peter Luger; Krishnan V. Madappat; Dagmar Preugschat; Joseph S. Thrasher
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	2807 - 2812
a	8.595 ± 0.004 Å
b	8.748 ± 0.001 Å
c	5.421 ± 0.001 Å
α	90°
β	102.83 ± 0.02°
γ	90°
Cell volume	397.4 ± 0.2 Å³
Cell temperature	113 ± 1 K
Ambient diffraction temperature	113 ± 1 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0676
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for all reflections	0.184
Weighted residual factors for all reflections included in the refinement	0.1418
Goodness-of-fit parameter for all reflections	1.06
Goodness-of-fit parameter for all reflections included in the refinement	1.246
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301838 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure.	4321084.cif
179313	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/10.	4321084.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.	4321084.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 {}'	4321084.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321084.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321084.cif
18431	2011-04-29	../uploads/cif-deposit/cod/cif Adding structures of 4321084 via cif-deposit CGI script.	4321084.cif