Crystallography Open Database

Information card for entry 1565864

Preview

Coordinates	1565864.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine
Formula	C4 H2 Cl N5
Calculated formula	C4 H2 Cl N5
SMILES	Clc1nn2nnnc2cc1
Title of publication	Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure
Authors of publication	Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej
Journal of publication	IUCrJ
Year of publication	2022
Journal volume	9
Journal issue	1
Pages of publication	49 - 54
a	7.0651 ± 0.0002 Å
b	8.7859 ± 0.0002 Å
c	10.0906 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	626.36 ± 0.03 Å³
Cell temperature	300 ± 0.1 K
Ambient diffraction temperature	300 ± 0.1 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.036
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0893
Weighted residual factors for all reflections included in the refinement	0.0913
Goodness-of-fit parameter for all reflections included in the refinement	1.098
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
271676 (current)	2022-01-01	cif/ Adding structures of 1565864, 1565865, 1565866, 1565867, 1565868, 1565869, 1565870, 1565871, 1565872, 1565873, 1565874, 1565875, 1565876, 1565877, 1565878, 1565879, 1565880, 1565881, 1565882, 1565883, 1565884, 1565885, 1565886, 1565887, 1565888, 1565889, 1565890, 1565891, 1565892 via cif-deposit CGI script.	1565864.cif