Crystallography Open Database

Information card for entry 1553454

Preview

Coordinates	1553454.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H49 Cl2 N3 O3 Ru S
Calculated formula	C44 H49 Cl2 N3 O3 Ru S
SMILES	C1(C#CC2=CCC(C2O)(C)C)N(S(=[O][Ru]=1(=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(C)cc1C)C)(Cl)Cl)(=O)c1ccc(cc1)C)c1ccccc1
Title of publication	Structure and reactivity of sulfonamide- and acetate-chelated ruthenium alkylidene complexes
Authors of publication	Sabbasani, Venkata R.; Yun, Sang Young; Lee, Daesung
Journal of publication	Organic Chemistry Frontiers
Year of publication	2016
Journal volume	3
Journal issue	8
Pages of publication	939
a	16.8326 ± 0.0017 Å
b	12.2762 ± 0.0018 Å
c	20.4575 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	4227.3 ± 0.8 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0556
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0837
Weighted residual factors for all reflections included in the refinement	0.0953
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
235018 (current)	2019-11-23	cif/ Adding structures of 1553453, 1553454, 1553455, 1553456, 1553457, 1553458 via cif-deposit CGI script.	1553454.cif