Crystallography Open Database

Information card for entry 1550289

Preview

Coordinates	1550289.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53.5 H66 Cl3 N4 O1.5 Ru
Calculated formula	C53.5 H66 Cl3 N4 O1.5 Ru
SMILES	[Ru](Cl)(Cl)(=C1N(C=CN1c1c(cc(cc1C)C)C)C1CCCCC1)(=C1c2ccccc2C(=C1)c1ccccc1)=C1N(C=CN1c1c(cc(cc1C)C)C)C1CCCCC1.ClCCl.OCC.O
Title of publication	Highly selective macrocyclic ring-closing metathesis of terminal olefins in non-chlorinated solvents at low dilution
Authors of publication	DUMAS, Adrien; Colombel-Rouen, Sophie; Curbet, Idriss; Forcher, Gwénaël; Tripoteau, Fabien; Caijo, Frédéric; Rouen, Mathieu; Queval, Pierre; Basle, Olivier; Mauduit, Marc
Journal of publication	Catalysis Science & Technology
Year of publication	2019
a	11.961 ± 0.001 Å
b	16.591 ± 0.001 Å
c	26.614 ± 0.002 Å
α	93.877 ± 0.006°
β	90.681 ± 0.006°
γ	98.321 ± 0.007°
Cell volume	5212.6 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1584
Residual factor for significantly intense reflections	0.0815
Weighted residual factors for significantly intense reflections	0.187
Weighted residual factors for all reflections included in the refinement	0.2286
Goodness-of-fit parameter for all reflections included in the refinement	0.982
Diffraction radiation probe	x-ray
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
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1550289.cif
212180	2018-11-27	cif/ Adding structures of 1550289, 1550290, 1550291, 1550292 via cif-deposit CGI script.	1550289.cif