Crystallography Open Database

Information card for entry 4087912

Preview

Coordinates	4087912.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H27 Cl2 N3 Ru
Calculated formula	C31 H27 Cl2 N3 Ru
SMILES	[Ru]1(Cl)(Cl)(=C2N(CCN2c2c(cccc2)C)c2c(cccc2)C)[n]2c3c4c(C=1)cccc4ccc3ccc2
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	12.8239 ± 0.0004 Å
b	13.4359 ± 0.0004 Å
c	16.8249 ± 0.0005 Å
α	90°
β	110.819 ± 0.0012°
γ	90°
Cell volume	2709.66 ± 0.14 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0296
Residual factor for significantly intense reflections	0.0233
Weighted residual factors for significantly intense reflections	0.0504
Weighted residual factors for all reflections included in the refinement	0.0531
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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.	4087912.cif