Crystallography Open Database

Information card for entry 4519181

4519180 << 4519181 >> 4519182

Preview

Coordinates	4519181.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H86 O3 P2 Ru
Calculated formula	C51 H86 O3 P2 Ru
SMILES	[Ru]1([P](C2CCCCC2)(C2CCCCC2)C2CCCCC2)([P](C2CCCCC2)(C2CCCCC2)C2CCCCC2)(Oc2c(cc(cc2O1)C(C)(C)C)C(C)(C)C)C#[O]
Title of publication	Scope and Mechanism of the Redox-Active 1,2-Benzoquinone Enabled Ruthenium-Catalyzed Deaminative α-Alkylation of Ketones with Amines
Authors of publication	Kirinde Arachchige, Pandula T.; Handunneththige, Suhashini; Talipov, Marat R.; Kalutharage, Nishantha; Yi, Chae S.
Journal of publication	ACS Catalysis
Year of publication	2021
Journal volume	11
Journal issue	22
Pages of publication	13962 - 13972
a	20.07721 ± 0.00019 Å
b	13.38539 ± 0.00014 Å
c	17.77134 ± 0.00018 Å
α	90°
β	90.3343 ± 0.0009°
γ	90°
Cell volume	4775.81 ± 0.08 Å³
Cell temperature	100.3 ± 0.9 K
Ambient diffraction temperature	100.3 ± 0.9 K
Number of distinct elements	5
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	0.0358
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.0821
Weighted residual factors for all reflections included in the refinement	0.0856
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
271047 (current)	2021-12-03	cif/ Adding structures of 4519181 via cif-deposit CGI script.	4519181.cif