Crystallography Open Database

Information card for entry 2227161

Preview

Coordinates	2227161.cif
Structure factors	2227161.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis(carbonyl-κ<i>C</i>)(<i>N</i>,<i>N</i>-dimethylthiocarbamoyl- κ^2^<i>C</i>,<i>S</i>)(pyridine-2-thiolato- κ^2^<i>N</i>,<i>S</i>)(triphenylphosphine-κ<i>P</i>)molybdenum(II)
Formula	C28 H25 Mo N2 O2 P S2
Calculated formula	C28 H25 Mo N2 O2 P S2
SMILES	[Mo]12([S]=C2N(C)C)(Sc2[n]1cccc2)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O]
Title of publication	Bis(carbonyl-κ<i>C</i>)(<i>N</i>,<i>N</i>-dimethylthiocarbamoyl-κ^2^<i>C</i>,<i>S</i>)(pyridine-2-thiolato-κ^2^<i>N</i>,<i>S</i>)(triphenylphosphine-κ<i>P</i>)molybdenum(II)
Authors of publication	Yih, Kuang-Hway; Wang, Hsiao-Fen; Lee, Gene-Hsiang
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	10
Pages of publication	m1189 - m1190
a	20.0947 ± 0.0008 Å
b	15.872 ± 0.0006 Å
c	17.8596 ± 0.0007 Å
α	90°
β	107.563 ± 0.001°
γ	90°
Cell volume	5430.7 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.0973
Residual factor for significantly intense reflections	0.0632
Weighted residual factors for significantly intense reflections	0.1113
Weighted residual factors for all reflections included in the refinement	0.123
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
181192 (current)	2016-04-03	hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/71.	2227161.cif 2227161.hkl
176789	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22.	2227161.cif 2227161.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2227161.cif 2227161.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.	2227161.cif 2227161.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2227161.cif 2227161.hkl
5269	2010-12-22	hkl/ Adding Fobs data for the recent IUCr-published structres.	2227161.cif 2227161.hkl
4198	2010-12-17	../uploads/cif-deposit/cod/cif Adding structures of 2227161 via cif-deposit CGI script.	2227161.cif