Crystallography Open Database

Information card for entry 4304753

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Coordinates	4304753.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[ReNCl(ON)(PEtPh)2]
Chemical name	Chlorobis(diethylphenylphosphine)(5,6-diphenyl-1,2,4-triazine- 3-ketonato)nitridorhenium(V)
Formula	C35 H40 Cl N4 O P2 Re
Calculated formula	C35 H40 Cl N4 O P2 Re
SMILES	[Re]1(#N)(Cl)(Oc2[n]1nc(c(n2)c1ccccc1)c1ccccc1)([P](c1ccccc1)(CC)CC)[P](c1ccccc1)(CC)CC
Title of publication	Rhenium Complexes with Triazine Derivatives Formed from Semicarbazones and Thiosemicarbazones
Authors of publication	Elena López-Torres; Ulrich Abram
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	2890 - 2896
a	11.981 ± 0.002 Å
b	24.315 ± 0.002 Å
c	13.531 ± 0.001 Å
α	90°
β	116.1 ± 0.02°
γ	90°
Cell volume	3539.9 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.2489
Residual factor for significantly intense reflections	0.0687
Weighted residual factors for significantly intense reflections	0.1289
Weighted residual factors for all reflections included in the refinement	0.2031
Goodness-of-fit parameter for all reflections included in the refinement	0.685
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
179085 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/47.	4304753.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4304753.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4304753.cif
1163	2010-05-11	cif/4/: committing data from the Inorg-Chem-2008_01-12/ deposition.	4304753.cif