Crystallography Open Database

Information card for entry 1572164

Preview

Coordinates	1572164.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H35 Cl Cu N S
Calculated formula	C23 H35 Cl Cu N S
SMILES	[Cu](Cl)=C1N(C(C[C@]1(C)CCSc1ccccc1)(C)C)[C@H](C)C1CCCCC1
Title of publication	Streamlined synthetic assembly of α-chiral CAAC ligands and catalytic performance of their copper and ruthenium complexes.
Authors of publication	Madron du Vigné, Adrien; Cramer, Nicolai
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	34
Pages of publication	13864 - 13871
a	8.5182 ± 0.0002 Å
b	15.3074 ± 0.0005 Å
c	9.1646 ± 0.0003 Å
α	90°
β	103.104 ± 0.003°
γ	90°
Cell volume	1163.87 ± 0.06 Å³
Cell temperature	140 ± 0.3 K
Ambient diffraction temperature	140 ± 0.3 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0493
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.1217
Weighted residual factors for all reflections included in the refinement	0.1234
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
294501 (current)	2024-09-06	cif/ Updating files of 1572161, 1572162, 1572163, 1572164, 1572165, 1572166 Original log message: Adding full bibliography for 1572161--1572166.cif.	1572164.cif
293532	2024-07-25	cif/ Adding structures of 1572161, 1572162, 1572163, 1572164, 1572165, 1572166 via cif-deposit CGI script.	1572164.cif