Crystallography Open Database

Information card for entry 1574948

Preview

Coordinates	1574948.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H32 Cl3 F6 N P2 Ru
Calculated formula	C21 H32 Cl3 F6 N P2 Ru
Title of publication	Ruthenium-mediated nucleophilic aromatic substitution of hydrogen in benzene.
Authors of publication	Melnikov, Stanislav; Hwang, Donghun; Gabbert, Philip; Park, Bohyun; Lutz, Martin; Baik, Mu-Hyun; Broere, Daniël L J
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	29
Pages of publication	13422 - 13434
a	8.718 ± 0.0004 Å
b	18.4723 ± 0.0008 Å
c	16.8326 ± 0.0006 Å
α	90°
β	91.306 ± 0.002°
γ	90°
Cell volume	2710 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0326
Residual factor for significantly intense reflections	0.0238
Weighted residual factors for significantly intense reflections	0.0552
Weighted residual factors for all reflections included in the refinement	0.0568
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
301525 (current)	2025-08-06	cif/ Updating files of 1574948, 1574949, 1574950 Original log message: Adding full bibliography for 1574948--1574950.cif.	1574948.cif
300237	2025-06-27	cif/ Adding structures of 1574948, 1574949, 1574950 via cif-deposit CGI script.	1574948.cif