Crystallography Open Database

Information card for entry 1572912

Preview

Coordinates	1572912.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H37 Cl3 N4 O4
Calculated formula	C28 H37 Cl3 N4 O4
SMILES	c1(cc(cc[n+]1O)C)C.n1(=O)c(cc(cc1)C)C.Cl[Cl-]Cl.c1(cc(ccn1=O)C)C.c1(cc(ccn1=O)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	7.3618 ± 0.0017 Å
b	8.291 ± 0.002 Å
c	13.265 ± 0.003 Å
α	85.903 ± 0.009°
β	88.725 ± 0.007°
γ	66.463 ± 0.008°
Cell volume	740.4 ± 0.3 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	0.1128
Residual factor for significantly intense reflections	0.06
Weighted residual factors for significantly intense reflections	0.1249
Weighted residual factors for all reflections included in the refinement	0.1578
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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.	1572912.cif
295572	2024-10-22	cif/ Adding structures of 1572907, 1572908, 1572909, 1572910, 1572911, 1572912, 1572913, 1572914, 1572915, 1572916 via cif-deposit CGI script.	1572912.cif