Crystallography Open Database

Information card for entry 1572915

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Coordinates	1572915.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H5 Cl2 N O
Calculated formula	C5 H5 Cl2 N O
Title of publication	Dichlorine-Pyridine N-oxide Halogen-Bonded Complexes
Authors of publication	Limberg, Niklas; Rautiainen, J. Mikko; Lundell, Jan; Riedel, Sebastian; Puttreddy, Rakesh R.; Rissanen, Kari
Journal of publication	Chemical Science
Year of publication	2024
a	13.8648 ± 0.001 Å
b	13.76 ± 0.0008 Å
c	16.1649 ± 0.0015 Å
α	90°
β	115.221 ± 0.002°
γ	90°
Cell volume	2789.9 ± 0.4 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	0.0874
Residual factor for significantly intense reflections	0.0758
Weighted residual factors for significantly intense reflections	0.246
Weighted residual factors for all reflections included in the refinement	0.2593
Goodness-of-fit parameter for all reflections included in the refinement	1.282
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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