Crystallography Open Database

Information card for entry 2017480

2017479 << 2017480 >> 2017481

Preview

Coordinates	2017480.cif
Structure factors	2017480.hkl
Original IUCr paper	HTML
External links	ChemSpider

Structure parameters

Chemical name	2,6-bis(2-pyridylthiomethyl)pyridine
Formula	C17 H15 N3 S2
Calculated formula	C17 H15 N3 S2
SMILES	n1c(cccc1)SCc1nc(ccc1)CSc1ncccc1
Title of publication	Dithioether ligands containing a 2,6-disubstituted pyridine linker with two thioether-heterocycle arms
Authors of publication	Rotondo, Archimede; Bruno, Giuseppe; Nicoló, Francesco; Tresoldi, Giuseppe; Di Pietro, Santo
Journal of publication	Acta Crystallographica Section C
Year of publication	2010
Journal volume	66
Journal issue	1
Pages of publication	o15 - o19
a	10.696 ± 0.001 Å
b	9.281 ± 0.001 Å
c	16.741 ± 0.001 Å
α	90°
β	110.39 ± 0.02°
γ	90°
Cell volume	1557.7 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.0317
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for all reflections included in the refinement	0.0804
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
201957 (current)	2017-10-13	cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2017480.cif 2017480.hkl
180843	2016-04-02	cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/74.	2017480.cif 2017480.hkl
176760	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2017480.cif 2017480.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2017480.cif 2017480.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2017480.cif 2017480.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2017480.cif 2017480.hkl
26029	2011-09-17	cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names).	2017480.cif 2017480.hkl
25271	2011-09-10	cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields.	2017480.cif 2017480.hkl
986	2010-02-13	Adding FOBS data for the most recent Acta Cryst. deposition.	2017480.cif 2017480.hkl
984	2010-02-13	cif/2/ Depositing new structures from Acta-Cryst-C-2010_01 and Acta-Cryst-E-2010_01.	2017480.cif