Crystallography Open Database

Information card for entry 7245677

Preview

Coordinates	7245677.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H29 Cl N4 O2 Ru
Calculated formula	C26 H29 Cl N4 O2 Ru
SMILES	[Ru]123456(Cl)(N(C(=O)CN7C=1N(N=C7)Cc1ccccc1)Cc1occc1)[c]1([cH]2[cH]3[c]4(C(C)C)[cH]5[cH]61)C
Title of publication	One pot tandem dehydrogenative cross-coupling of primary and secondary alcohols by ruthenium amido-functionalized 1,2,4-triazole derived N-heterocyclic carbene complexes
Authors of publication	Kumar, Anuj; Ta, Sabyasachi; Nettem, Chandrasekhar; Tanski, Joseph M.; Rajaraman, Gopalan; Ghosh, Prasenjit
Journal of publication	RSC Advances
Year of publication	2022
Journal volume	12
Journal issue	45
Pages of publication	28961 - 28984
a	9.7727 ± 0.0004 Å
b	10.5843 ± 0.0004 Å
c	11.9045 ± 0.0005 Å
α	92.434 ± 0.001°
β	93.672 ± 0.001°
γ	95.549 ± 0.001°
Cell volume	1221.61 ± 0.09 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0637
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.0937
Weighted residual factors for all reflections included in the refinement	0.1038
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
278578 (current)	2022-10-14	cif/ Adding structures of 7245676, 7245677, 7245678 via cif-deposit CGI script.	7245677.cif