Crystallography Open Database

Information card for entry 1572910

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Coordinates	1572910.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H19 Cl3 N2 O4
Calculated formula	C14 H19 Cl3 N2 O4
SMILES	[Cl-](Cl)Cl.O(c1ccn(=O)c(c1)C)C.O(c1cc[n+](O)c(c1)C)C
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	11.8112 ± 0.0005 Å
b	8.9258 ± 0.0003 Å
c	17.6828 ± 0.0008 Å
α	90°
β	108.178 ± 0.001°
γ	90°
Cell volume	1771.16 ± 0.13 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0414
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.091
Weighted residual factors for all reflections included in the refinement	0.0951
Goodness-of-fit parameter for all reflections included in the refinement	1.119
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.	1572910.cif
295572	2024-10-22	cif/ Adding structures of 1572907, 1572908, 1572909, 1572910, 1572911, 1572912, 1572913, 1572914, 1572915, 1572916 via cif-deposit CGI script.	1572910.cif