Crystallography Open Database

Information card for entry 2312036

2312035 << 2312036 >> 2312037

Preview

Coordinates	2312036.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	4,4'-[Methanediyldi(sulfanediyl)]dipyridinium dichloride
Formula	C11 H12 Cl2 N2 S2
Calculated formula	C11 H12 Cl2 N2 S2
Title of publication	Pyridine-4-thiol as halogen-bond (HaB) acceptor: influence of the noncovalent interaction in its reactivity.
Authors of publication	Mosquera, Marta E. G.; Dortez, Silvia; Fernández-Palacio, Francisco; Gómez-Sal, Pilar
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2023
Journal volume	79
Journal issue	Pt 4
Pages of publication	112 - 117
a	8.0815 ± 0.0004 Å
b	17.2161 ± 0.0005 Å
c	18.9254 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	2633.1 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	43
Hermann-Mauguin space group symbol	F 2 d d
Hall space group symbol	F -2d 2
Residual factor for all reflections	0.0569
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.0914
Weighted residual factors for all reflections included in the refinement	0.1007
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
283573 (current)	2023-05-06	cif/ Updating files of 2312035, 2312036 Original log message: Adding full bibliography for 2312035--2312036.cif.	2312036.cif
282621	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	2312036.cif
281908	2023-03-16	cif/ hkl/ Adding structures of 2312035, 2312036 via cif-deposit CGI script.	2312036.cif