Crystallography Open Database

Information card for entry 1574119

Preview

Coordinates	1574119.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H17 Cl N4 O
Calculated formula	C16 H17 Cl N4 O
SMILES	Clc1ccc(N(=O)=NN2CCN(CC2)c2ccccc2)cc1
Title of publication	Nitrene-mediated aminative N–N–N coupling: facile access to triazene 1-oxides
Authors of publication	Zhu, Shiyang; Zhang, Hairuo; Sun, Boyang; Bai, Ziqian; He, Gang; Chen, Gong; Wang, Hao
Journal of publication	Chemical Science
Year of publication	2025
Journal volume	16
Journal issue	15
Pages of publication	6458 - 6467
a	7.506 ± 0.0002 Å
b	11.5648 ± 0.0002 Å
c	34.8112 ± 0.0005 Å
α	90°
β	90.678 ± 0.002°
γ	90°
Cell volume	3021.59 ± 0.11 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0442
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0993
Weighted residual factors for all reflections included in the refinement	0.1036
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation probe	x-ray
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
300631 (current)	2025-07-06	cif/ Updating files of 1574119 Original log message: Adding full bibliography for 1574119.cif.	1574119.cif
298362	2025-03-11	cif/ Adding structures of 1574119 via cif-deposit CGI script.	1574119.cif