Crystallography Open Database

Information card for entry 1554276

Preview

Coordinates	1554276.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H49 Cl2 N3 O3 Ru S
Calculated formula	C42 H49 Cl2 N3 O3 Ru S
SMILES	[Ru]1(Cl)(Cl)([O]=S(=O)(N(C=1C1=CCC(C1O)(C)C)c1ccccc1)c1ccc(cc1)C)=C1N(c2c(cc(cc2C)C)C)CCN1c1c(cc(cc1C)C)C
Title of publication	A general approach for the formation of oxygen-chelated ruthenium alkylidene complexes relying on the Thorpe‒Ingold effect
Authors of publication	Sabbasani, Venkata R.; Gupta, Saswata; Young Yun, Sang; Lee, Daesung
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	9
Pages of publication	1532
a	13.3662 ± 0.0008 Å
b	19.3514 ± 0.0012 Å
c	18.2778 ± 0.0011 Å
α	90°
β	107.451 ± 0.002°
γ	90°
Cell volume	4510 ± 0.5 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300.15 K
Number of distinct elements	7
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	0.0556
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.1139
Weighted residual factors for all reflections included in the refinement	0.1226
Goodness-of-fit parameter for all reflections included in the refinement	1.0356
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
237085 (current)	2019-11-24	cif/ Adding structures of 1554276 via cif-deposit CGI script.	1554276.cif