Crystallography Open Database

Information card for entry 1554450

Preview

Coordinates	1554450.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H31 I N2 Ru
Calculated formula	C27 H31 I N2 Ru
SMILES	[Ru]123456(I)(c7c(N8C=1N(c1c8cc(c(c1)C)C)C(C)C)ccc(c7)CC)[cH]1[cH]3[cH]5[cH]4[cH]6[c]21C
Title of publication	Efficient and phosphine-free bidentate N-heterocyclic carbene/ruthenium catalytic systems for the dehydrogenative amidation of alcohols and amines
Authors of publication	Wu, Xuan-Jun; Wang, Hua-Jing; Yang, Zhao-Qi; Tang, Xiao-Sheng; Yuan, Ye; Su, Wei; Chen, Cheng; Verpoort, Francis
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	5
Pages of publication	563
a	15.329 ± 0.002 Å
b	7.7727 ± 0.001 Å
c	21.254 ± 0.003 Å
α	90°
β	95.269 ± 0.002°
γ	90°
Cell volume	2521.7 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0375
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0729
Weighted residual factors for all reflections included in the refinement	0.0763
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
237246 (current)	2019-11-24	cif/ Adding structures of 1554449, 1554450 via cif-deposit CGI script.	1554450.cif