Crystallography Open Database

Information card for entry 4514401

Preview

Coordinates	4514401.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H51 Cl3 F6 N3 P3 Ru
Calculated formula	C61 H51 Cl3 F6 N3 P3 Ru
SMILES	[Ru]12(Cl)([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)[n]3cccc4ccc5c([n]1c(cc5)c1[n]2c(ccc1)C)c34.[P](F)(F)(F)(F)(F)[F-].ClCCl.c1ccccc1
Title of publication	Direct Synthesis of N,N-Dimethylated and β-Methyl N,N-Dimethylated Amines from Nitriles Using Methanol: Experimental and Computational Studies
Authors of publication	Paul, Bhaskar; Shee, Sujan; Panja, Dibyajyoti; Chakrabarti, Kaushik; Kundu, Sabuj
Journal of publication	ACS Catalysis
Year of publication	2018
Journal volume	8
Journal issue	4
Pages of publication	2890
a	10.0272 ± 0.0006 Å
b	23.326 ± 0.0013 Å
c	22.7595 ± 0.0012 Å
α	90°
β	95.922 ± 0.002°
γ	90°
Cell volume	5294.9 ± 0.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.1801
Residual factor for significantly intense reflections	0.0816
Weighted residual factors for significantly intense reflections	0.1682
Weighted residual factors for all reflections included in the refinement	0.211
Goodness-of-fit parameter for all reflections included in the refinement	1.0774
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
227499 (current)	2019-11-12	cif/ Updating files of 4514401 Original log message: Adding full bibliography for 4514401.cif.	4514401.cif
206788	2018-03-07	cif/ Adding structures of 4514401 via cif-deposit CGI script.	4514401.cif