Crystallography Open Database

Information card for entry 4344892

Preview

Coordinates	4344892.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H19 Cl O2 Ru
Calculated formula	C17 H19 Cl O2 Ru
SMILES	[Ru]123456(Cl)([O]=C7C=CC=CC=C7O1)[c]1([cH]2[cH]5[c]4([cH]6[cH]31)C)C(C)C
Title of publication	Troponate/Aminotroponate Ruthenium-Arene Complexes: Synthesis, Structure, and Ligand-Tuned Mechanistic Pathway for Direct C-H Bond Arylation with Aryl Chlorides in Water.
Authors of publication	Dwivedi, Ambikesh D.; Binnani, Chinky; Tyagi, Deepika; Rawat, Kuber S.; Li, Pei-Zhou; Zhao, Yanli; Mobin, Shaikh M.; Pathak, Biswarup; Singh, Sanjay K.
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	13
Pages of publication	6739 - 6749
a	10.6918 ± 0.0005 Å
b	13.3978 ± 0.0006 Å
c	11.4591 ± 0.0005 Å
α	90°
β	99.654 ± 0.004°
γ	90°
Cell volume	1618.23 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0479
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0665
Weighted residual factors for all reflections included in the refinement	0.0757
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
184827 (current)	2016-08-04	cif/ Adding structures of 4344892 via cif-deposit CGI script.	4344892.cif