Crystallography Open Database

Information card for entry 1567526

Preview

Coordinates	1567526.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H36 N2
Calculated formula	C28 H36 N2
SMILES	c1cc(ccc1C(C)(C)C)[C@H]([C@H](c1ccc(cc1)C(C)(C)C)CCC#N)CCC#N
Title of publication	Organocopper(ii) complexes: new catalysts for carbon–carbon bond formation via electrochemical atom transfer radical addition (eATRA)
Authors of publication	Gonzálvez, Miguel A.; Su, Chuyi; Williams, Craig M.; Bernhardt, Paul V.
Journal of publication	Chemical Science
Year of publication	2022
a	6.2887 ± 0.0006 Å
b	9.7101 ± 0.001 Å
c	10.801 ± 0.0014 Å
α	73.723 ± 0.011°
β	77.522 ± 0.01°
γ	79.838 ± 0.008°
Cell volume	613.42 ± 0.12 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0947
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1062
Weighted residual factors for all reflections included in the refinement	0.1168
Goodness-of-fit parameter for all reflections included in the refinement	0.813
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
277414 (current)	2022-08-27	cif/ Adding structures of 1567526, 1567527, 1567528, 1567529, 1567530, 1567531 via cif-deposit CGI script.	1567526.cif