Crystallography Open Database

Information card for entry 4087909

Preview

Coordinates	4087909.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H49 Cl4 N3 Ru
Calculated formula	C42 H49 Cl4 N3 Ru
SMILES	[Ru]1(=C2N(CCN2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)(=Cc2cccc3ccc4c(c23)[n]1ccc4)(Cl)Cl.C(Cl)Cl
Title of publication	Variation of the Sterical Properties of the N-Heterocyclic Carbene Coligand in Thermally Triggerable Ruthenium-Based Olefin Metathesis Precatalysts/Initiators
Authors of publication	Pump, Eva; Leitgeb, Anita; Kozłowska, Anna; Torvisco, Ana; Falivene, Laura; Cavallo, Luigi; Grela, Karol; Slugovc, Christian
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	22
Pages of publication	5383
a	10.5939 ± 0.0019 Å
b	28.939 ± 0.006 Å
c	12.949 ± 0.003 Å
α	90°
β	93.682 ± 0.009°
γ	90°
Cell volume	3961.7 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0437
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.0781
Weighted residual factors for all reflections included in the refinement	0.0839
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
237114 (current)	2019-11-24	cif/ Adding structures of 4087908, 4087909, 4087910, 4087911, 4087912 via cif-deposit CGI script.	4087909.cif