Crystallography Open Database

Information card for entry 1573263

Preview

Coordinates	1573263.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	3,5,6-Trichloropyridin-2-ol
Formula	C5 H2 Cl3 N O
Calculated formula	C5 H2 Cl3 N O
SMILES	Clc1c(O)nc(Cl)c(Cl)c1
Title of publication	3,5,6-Trichloropyridin-2-ol
Authors of publication	Vaughn, Tashonda M.; Soheil, Saneei; Ogundele, Olalekan M.; Fronczek, Frank R.; Uppu, Rao M.
Journal of publication	IUCrData
Year of publication	2024
Journal volume	9
Journal issue	11
Pages of publication	x241126
a	6.1616 ± 0.0003 Å
b	22.3074 ± 0.001 Å
c	5.0396 ± 0.0002 Å
α	90°
β	99.356 ± 0.001°
γ	90°
Cell volume	683.47 ± 0.05 Å³
Cell temperature	100 ± 0.5 K
Ambient diffraction temperature	100 ± 0.5 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0362
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0719
Weighted residual factors for all reflections included in the refinement	0.0725
Goodness-of-fit parameter for all reflections included in the refinement	1.325
Diffraction radiation wavelength	0.56086 Å
Diffraction radiation type	AgKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
300370 (current)	2025-07-05	Updating bibliography information from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	1573263.cif
296088	2024-11-23	cif/ Adding structures of 1573263 via cif-deposit CGI script.	1573263.cif