Crystallography Open Database

Information card for entry 4088013

Preview

Coordinates	4088013.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H69 Cl F3 N O3 P2 Ru S
Calculated formula	C40 H69 Cl F3 N O3 P2 Ru S
SMILES	[Ru](Cl)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)([N]#CC)#[C].S(=O)(=O)([O-])C(F)(F)F
Title of publication	Ligand Sphere Conversions in Terminal Carbide Complexes
Authors of publication	Morsing, Thorbjørn J.; Reinholdt, Anders; Sauer, Stephan P. A.; Bendix, Jesper
Journal of publication	Organometallics
Year of publication	2015
Journal volume	35
Journal issue	2
Pages of publication	100
a	10.015 ± 0.0016 Å
b	14.317 ± 0.002 Å
c	15.83 ± 0.002 Å
α	81.185 ± 0.006°
β	86.493 ± 0.006°
γ	72.928 ± 0.006°
Cell volume	2143.8 ± 0.5 Å³
Cell temperature	122 ± 2 K
Ambient diffraction temperature	122 ± 2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0328
Residual factor for significantly intense reflections	0.0276
Weighted residual factors for significantly intense reflections	0.0651
Weighted residual factors for all reflections included in the refinement	0.0678
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
237207 (current)	2019-11-24	cif/ Adding structures of 4088013 via cif-deposit CGI script.	4088013.cif