Crystallography Open Database

Information card for entry 1568407

Preview

Coordinates	1568407.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H5 Cl2 N
Calculated formula	C5 H5 Cl2 N
SMILES	[Cl-].Cl[n+]1ccccc1
Title of publication	On pyridine chloronium cations
Authors of publication	Pröhm, Patrick; Berg, Willi; Rupf, Susanne Margot; Müller, Carsten; Riedel, Sebastian
Journal of publication	Chemical Science
Year of publication	2023
Journal volume	14
Journal issue	9
Pages of publication	2325 - 2329
a	13.9435 ± 0.0006 Å
b	6.5593 ± 0.0003 Å
c	7.0669 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	646.34 ± 0.05 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0322
Residual factor for significantly intense reflections	0.0257
Weighted residual factors for significantly intense reflections	0.0589
Weighted residual factors for all reflections included in the refinement	0.0641
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
281384 (current)	2023-03-04	cif/ Updating files of 1568406, 1568407, 1568408, 1568409, 1568410, 1568411 Original log message: Adding full bibliography for 1568406--1568411.cif.	1568407.cif
280950	2023-02-20	cif/ Adding structures of 1568406, 1568407, 1568408, 1568409, 1568410, 1568411 via cif-deposit CGI script.	1568407.cif