Crystallography Open Database

Information card for entry 4315638

Preview

Coordinates	4315638.cif
Original paper (by DOI)	HTML
External links	ChemSpider; PubChem

Structure parameters

Formula	C20 H8 N6 S2
Calculated formula	C20 H8 N6 S2
SMILES	S(c1cc2nc3c4c(nccc4)c4c(c3nc2cc1SC#N)cccn4)C#N
Title of publication	Effect of Sulfur-Based Substituents on the Electronic Properties of Re(I) dppz Complexes
Authors of publication	Michael G. Fraser; Allan G. Blackman; Garth I. S. Irwin; Campbell P. Easton; Keith C. Gordon
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	5180 - 5189
a	8.78 ± 0.001 Å
b	9.792 ± 0.001 Å
c	10.4 ± 0.001 Å
α	95.95 ± 0.01°
β	112.13 ± 0.01°
γ	95.38 ± 0.01°
Cell volume	815.19 ± 0.16 Å³
Cell temperature	89 ± 2 K
Ambient diffraction temperature	89 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0306
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.0801
Weighted residual factors for all reflections included in the refinement	0.0829
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
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.	4315638.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4315638.cif
179236	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 4/31/56.	4315638.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 {}'	4315638.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4315638.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4315638.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4315638.cif
8794	2011-02-08	../uploads/cif-deposit/cod/cif Adding structures of 4315638 via cif-deposit CGI script.	4315638.cif