Crystallography Open Database

Information card for entry 2236813

Preview

Coordinates	2236813.cif
Structure factors	2236813.hkl
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Chemical name	Bis(μ-4,6-dimethylpyrimidine-2-thiolato)-κ^3^<i>N</i>,<i>S</i>:<i>S</i>; κ^3^<i>S</i>:<i>N</i>,<i>S</i>-bis[(triphenylphosphane-κ<i>P</i>)silver(I)]
Formula	C48 H44 Ag2 N4 P2 S2
Calculated formula	C48 H44 Ag2 N4 P2 S2
SMILES	c12[n](c(cc(C)n1)C)[Ag]13([P](c4ccccc4)(c4ccccc4)c4ccccc4)[S]4c5[n](c(cc(C)n5)C)[Ag]34([P](c3ccccc3)(c3ccccc3)c3ccccc3)[S]21
Title of publication	Bis(μ-4,6-dimethylpyrimidine-2-thiolato)-κ^3^<i>N</i>,<i>S</i>:<i>S</i>;κ^3^<i>S</i>:<i>N</i>,<i>S</i>-bis[(triphenylphosphane-κ<i>P</i>)silver(I)]
Authors of publication	Wattanakanjana, Yupa; Pakawatchai, Chaveng; Kowittheeraphong, Sukanya; Nimthong, Ruthairat
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	12
Pages of publication	m1572 - m1573
a	11.705 ± 0.0005 Å
b	15.3084 ± 0.0007 Å
c	12.5331 ± 0.0006 Å
α	90°
β	97.483 ± 0.001°
γ	90°
Cell volume	2226.62 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0387
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.0845
Weighted residual factors for all reflections included in the refinement	0.0884
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2236813.cif 2236813.hkl
181290	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/68.	2236813.cif 2236813.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2236813.cif 2236813.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2236813.cif 2236813.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.	2236813.cif 2236813.hkl
74188	2013-02-22	hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013.	2236813.cif 2236813.hkl
71060	2013-01-18	cif/ Adding structures of 2236813 via cif-deposit CGI script.	2236813.cif