Crystallography Open Database

Information card for entry 7707180

Preview

Coordinates	7707180.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H26 Cl N5
Calculated formula	C36 H26 Cl N5
SMILES	Clc1cc(C(n2nc(cc2c2ccccc2)c2ccccc2)n2nc(cc2c2ccccc2)c2ccccc2)ncc1
Title of publication	A new generation of terminal copper nitrenes and their application in aromatic C-H amination reactions.
Authors of publication	Thomas, Fabian; Oster, Matthias; Schön, Florian; Göbgen, Kai C; Amarouch, Benedikt; Steden, Dominik; Hoffmann, Alexander; Herres-Pawlis, Sonja
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	19
Pages of publication	6444 - 6462
a	11.375 ± 0.002 Å
b	11.866 ± 0.002 Å
c	12.42 ± 0.003 Å
α	107.92 ± 0.03°
β	106.74 ± 0.03°
γ	101.25 ± 0.03°
Cell volume	1451.5 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1011
Residual factor for significantly intense reflections	0.06
Weighted residual factors for significantly intense reflections	0.1385
Weighted residual factors for all reflections included in the refinement	0.1606
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
266012 (current)	2021-06-05	cif/ Updating files of 7707179, 7707180, 7707181, 7707182, 7707183 Original log message: Adding full bibliography for 7707179--7707183.cif.	7707180.cif
264438	2021-04-23	cif/ Adding structures of 7707179, 7707180, 7707181, 7707182, 7707183 via cif-deposit CGI script.	7707180.cif