Crystallography Open Database

Information card for entry 1572914

Preview

Coordinates	1572914.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H19 Cl3 N2 O2
Calculated formula	C22 H19 Cl3 N2 O2
SMILES	[Cl-](Cl)Cl.O[n+]1ccccc1c1ccccc1.O=n1c(c2ccccc2)cccc1
Title of publication	Dichlorine-pyridine <i>N</i>-oxide halogen-bonded complexes.
Authors of publication	Limberg, Niklas; Rautiainen, J. Mikko; Lundell, Jan; Riedel, Sebastian; Rissanen, Kari; Puttreddy, Rakesh
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	45
Pages of publication	18840 - 18845
a	6.027 ± 0.003 Å
b	11.706 ± 0.006 Å
c	15.295 ± 0.009 Å
α	71.538 ± 0.019°
β	81.375 ± 0.019°
γ	89.527 ± 0.014°
Cell volume	1011.1 ± 0.9 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.3614
Residual factor for significantly intense reflections	0.1321
Weighted residual factors for significantly intense reflections	0.2983
Weighted residual factors for all reflections included in the refinement	0.438
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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
296436 (current)	2024-12-06	cif/ Updating files of 1572907, 1572908, 1572909, 1572910, 1572911, 1572912, 1572913, 1572914, 1572915, 1572916 Original log message: Adding full bibliography for 1572907--1572916.cif.	1572914.cif
295572	2024-10-22	cif/ Adding structures of 1572907, 1572908, 1572909, 1572910, 1572911, 1572912, 1572913, 1572914, 1572915, 1572916 via cif-deposit CGI script.	1572914.cif