Crystallography Open Database

Information card for entry 1572161

Preview

Coordinates	1572161.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H31 Cl Cu N
Calculated formula	C21 H31 Cl Cu N
SMILES	[Cu](Cl)=C1N(C(C[C@]1(c1ccccc1)C)(C)C)[C@@H](C1CCCCC1)C
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	8.14215 ± 0.00012 Å
b	11.39563 ± 0.0002 Å
c	21.7386 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2017.01 ± 0.05 Å³
Cell temperature	140 ± 0.1 K
Ambient diffraction temperature	140 ± 0.1 K
Number of distinct elements	5
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	0.0211
Residual factor for significantly intense reflections	0.0202
Weighted residual factors for significantly intense reflections	0.0538
Weighted residual factors for all reflections included in the refinement	0.0544
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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.	1572161.cif
293532	2024-07-25	cif/ Adding structures of 1572161, 1572162, 1572163, 1572164, 1572165, 1572166 via cif-deposit CGI script.	1572161.cif