Crystallography Open Database

Information card for entry 1553455

Preview

Coordinates	1553455.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	vs_nts_vs_oac_2
Formula	C40 H47 Cl2 N3 O4 Ru S
Calculated formula	C40 H47 Cl2 N3 O4 Ru S
SMILES	[Ru]1(Cl)(Cl)([O]=C(OC(C=1C#CC1=CCCN1S(=O)(=O)c1ccc(C)cc1)(C)C)C)=C1N(CCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
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	11.3136 ± 0.0015 Å
b	21.889 ± 0.003 Å
c	16.102 ± 0.003 Å
α	90°
β	97.063 ± 0.005°
γ	90°
Cell volume	3957.3 ± 1.1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0622
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1348
Weighted residual factors for all reflections included in the refinement	0.1589
Goodness-of-fit parameter for all reflections included in the refinement	1.122
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
235018 (current)	2019-11-23	cif/ Adding structures of 1553453, 1553454, 1553455, 1553456, 1553457, 1553458 via cif-deposit CGI script.	1553455.cif