Crystallography Open Database

Information card for entry 4089337

Preview

Coordinates	4089337.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	RuCp(PPh~2~NHPh)~2~(eta^1^-OSO~2~CF~3~) (3)
Formula	C42 H37 F3 N2 O3 P2 Ru S
Calculated formula	C42 H37 F3 N2 O3 P2 Ru S
SMILES	[Ru]1234([P](Nc5ccccc5)(c5ccccc5)c5ccccc5)([P](Nc5ccccc5)(c5ccccc5)c5ccccc5)(OS(=O)(=O)C(F)(F)F)[cH]5[cH]4[cH]3[cH]2[cH]15
Title of publication	Reactions of the Cationic Fragments [RuCp(PPh2NHR)2]+and [RuTp(PPh2NHR)2]+(R = Ph,n-Pr) with Alkynes: Formation of Four-Membered Azaphosphacarbenes
Authors of publication	Pavlik, Sonja; Mereiter, Kurt; Puchberger, Michael; Kirchner, Karl
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	14
Pages of publication	3561
a	9.9429 ± 0.0012 Å
b	21.374 ± 0.003 Å
c	18.606 ± 0.002 Å
α	90°
β	98.61 ± 0.002°
γ	90°
Cell volume	3909.6 ± 0.8 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	8
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1 (a,b+1/4,c)
Hall space group symbol	P -2yabc
Residual factor for all reflections	0.045
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0688
Weighted residual factors for all reflections included in the refinement	0.0745
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
243613 (current)	2019-11-26	cif/ Adding structures of 4089335, 4089336, 4089337, 4089338, 4089339, 4089340, 4089341, 4089342, 4089343, 4089344 via cif-deposit CGI script.	4089337.cif