Crystallography Open Database

Information card for entry 7245678

Preview

Coordinates	7245678.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H27 Cl N4 O2 Ru
Calculated formula	C21 H27 Cl N4 O2 Ru
SMILES	[Ru]123456(Cl)(N(C(=O)CN7C=1N(N=C7)CC)Cc1occc1)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)C(C)C)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	12.9792 ± 0.0004 Å
b	13.3677 ± 0.0005 Å
c	13.2454 ± 0.0004 Å
α	90°
β	113.953 ± 0.0005°
γ	90°
Cell volume	2100.2 ± 0.12 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.024
Residual factor for significantly intense reflections	0.021
Weighted residual factors for significantly intense reflections	0.053
Weighted residual factors for all reflections included in the refinement	0.055
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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.	7245678.cif