Crystallography Open Database

Information card for entry 7707182

Preview

Coordinates	7707182.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H28 N6
Calculated formula	C35 H28 N6
SMILES	n1(C(n2nc(cc2c2ccccc2)c2ccccc2)c2nccn2C)nc(cc1c1ccccc1)c1ccccc1
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	11.707 ± 0.004 Å
b	21.831 ± 0.007 Å
c	11.757 ± 0.004 Å
α	90°
β	113.371 ± 0.007°
γ	90°
Cell volume	2758.3 ± 1.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1097
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for significantly intense reflections	0.1054
Weighted residual factors for all reflections included in the refinement	0.1157
Goodness-of-fit parameter for all reflections included in the refinement	0.792
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.	7707182.cif
264438	2021-04-23	cif/ Adding structures of 7707179, 7707180, 7707181, 7707182, 7707183 via cif-deposit CGI script.	7707182.cif