Crystallography Open Database

Information card for entry 7243969

Preview

Coordinates	7243969.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H49 Cl4 N3 O4 Ru S
Calculated formula	C44 H49 Cl4 N3 O4 Ru S
SMILES	[Ru]1(Cl)(Cl)([O](c2c(C=1)cccc2)CCOc1ccccc1NS(=O)(=O)c1ccc(cc1)C)=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.ClCCl
Title of publication	Highly efficient Ru(ii)–alkylidene based Hoveyda–Grubbs catalysts for ring-closing metathesis reactions
Authors of publication	Al-Enezi, Mariam Y.; John, Elizabeth; Ibrahim, Yehia A.; Al-Awadi, Nouria A.
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	60
Pages of publication	37866 - 37876
a	12.038 ± 0.01 Å
b	14.886 ± 0.012 Å
c	24.18 ± 0.019 Å
α	90°
β	91.36 ± 0.03°
γ	90°
Cell volume	4332 ± 6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.1814
Residual factor for significantly intense reflections	0.0772
Weighted residual factors for significantly intense reflections	0.1689
Weighted residual factors for all reflections included in the refinement	0.2141
Goodness-of-fit parameter for all reflections included in the refinement	0.957
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
270872 (current)	2021-11-25	cif/ Adding structures of 7243967, 7243968, 7243969 via cif-deposit CGI script.	7243969.cif