Crystallography Open Database

Information card for entry 4308259

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Coordinates	4308259.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ReOCl2PPh3(PhCONCSMor)
Chemical name	TriphenylphosphineOxodichloro(N-benzoyl-N'-morpholinylthioreato-O,S)rhenium(V)
Formula	C30 H28 Cl2 N2 O3 P Re S
Calculated formula	C30 H28 Cl2 N2 O3 P Re S
SMILES	[Re]1(Cl)(Cl)(=O)([S]=C(N=C(O1)c1ccccc1)N1CCOCC1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Rhenium and Technetium Complexes with N,N-Dialkyl-N'-benzoylthioureas
Authors of publication	Nguyen Hung Huy; Ulrich Abram
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	5310 - 5319
a	11.73 ± 0.001 Å
b	19.891 ± 0.001 Å
c	16.864 ± 0.002 Å
α	90°
β	130.8 ± 0.01°
γ	90°
Cell volume	2978.6 ± 0.6 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	8
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	0.0366
Residual factor for significantly intense reflections	0.0284
Weighted residual factors for significantly intense reflections	0.0644
Weighted residual factors for all reflections included in the refinement	0.0667
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
179120 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/82.	4308259.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4308259.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308259.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4308259.cif