Crystallography Open Database

Information card for entry 7157984

Preview

Coordinates	7157984.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H37 Cl F6 N2 P2 Ru
Calculated formula	C38 H37 Cl F6 N2 P2 Ru
SMILES	[Ru]123456(Cl)([P](c7ccccc7)(c7c(cccc7)CN7C=1N(c1ccccc1)C=C7)c1ccccc1)[c]1([cH]6[cH]5[c]2([cH]4[cH]31)C(C)C)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Ruthenium(II) complexes with N-heterocyclic carbene-phosphine ligands for the <i>N</i>-alkylation of amines with alcohols.
Authors of publication	Huang, Ming; Li, Yinwu; Lan, Xiao-Bing; Liu, Jiahao; Zhao, Cunyuan; Liu, Yan; Ke, Zhuofeng
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	15
Pages of publication	3451 - 3461
a	10.4412 ± 0.0001 Å
b	11.3932 ± 0.0002 Å
c	29.2341 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3477.65 ± 0.08 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0329
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0823
Weighted residual factors for all reflections included in the refinement	0.0836
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
298328 (current)	2025-03-07	cif/7: Fixing Z values and formulae	7157984.cif
264960	2021-05-05	cif/ Updating files of 7157983, 7157984, 7157985 Original log message: Adding full bibliography for 7157983--7157985.cif.	7157984.cif
263212	2021-03-21	cif/ Adding structures of 7157983, 7157984, 7157985 via cif-deposit CGI script.	7157984.cif