Crystallography Open Database

Information card for entry 7712590

Preview

Coordinates	7712590.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 Br2 F6 N2 O2
Calculated formula	C22 H16 Br2 F6 N2 O2
SMILES	C(C(=O)/C=C(\NCCN/C(=C\C(=O)C(F)(F)F)c1ccc(cc1)Br)c1ccc(cc1)Br)(F)(F)F
Title of publication	Spectroscopy, molecular structure, and electropolymerization of Ni(ii) and Cu(ii) complexes containing a thiophene-appending fluorinated Schiff base ligand
Authors of publication	Ahumada, Guillermo; Hamon, Paul; Roisnel, Thierry; Dorcet, Vincent; Fuentealba, Mauricio; Hernández, Loreto A.; Carrillo, David; Hamon, Jean-René; Manzur, Carolina
Journal of publication	Dalton Transactions
Year of publication	2023
Journal volume	52
Journal issue	13
Pages of publication	4224 - 4236
a	12.9907 ± 0.0013 Å
b	18.1315 ± 0.0019 Å
c	10.3924 ± 0.0012 Å
α	90°
β	109.105 ± 0.004°
γ	90°
Cell volume	2313 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0776
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.0759
Weighted residual factors for all reflections included in the refinement	0.0854
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation probe	x-ray
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
282621 (current)	2023-04-13	cod/ (saulius@tasmanijos-velnias) Fixing incorrectly parsed author names: codslave 'select file from data where authors like "%\|%"' -NB \| codid2file \| xargs -i sh -c 'DOI=$(awk "/^_journal_paper_doi/ {print \$2}" {}); MRK=$(basename $DOI).mrk; if ! [ -f $MRK ]; then ( set -x; crossref-get-biblio --doi $DOI > $MRK ) fi; head -v $MRK' codslave 'select file from data where authors like "%\|%"' -NB \| codid2file \| xargs -i sh -c 'DOI=$(awk "/^_journal_paper_doi/ {print \$2}" {}); MRK=$(basename $DOI).mrk; set -x; cif_filter --use-all-datablocks --biblio $MRK --fold-title --add-cif-header {} {} \| sponge {}' Commands and program versions: saulius@tasmanijos-velnias restore-biblio/ $ type codslave codslave is aliased to `mysql -u cod_reader -h sql.crystallography.net cod -e' saulius@tasmanijos-velnias restore-biblio/ $ type codid2file codid2file is /home/saulius/scripts/codid2file saulius@tasmanijos-velnias restore-biblio/ $ type cif_filter cif_filter is hashed (/usr/bin/cif_filter) saulius@tasmanijos-velnias restore-biblio/ $ cif_filter --version cod-tools version 2.10	7712590.cif
281820	2023-03-11	cif/ Adding structures of 7712587, 7712588, 7712589, 7712590, 7712591 via cif-deposit CGI script.	7712590.cif