Crystallography Open Database

Information card for entry 7225509

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Structure parameters

Formula	C13 H9 Cl N4
Calculated formula	C13 H9 Cl N4
SMILES	Clc1nc(n2nnc(c3ccccc3)c2)ccc1
Title of publication	Base free regioselective synthesis of α-triazolylazine derivatives
Authors of publication	Harisha, Mysore Bhyrappa; Nagaraj, Muthupandi; Muthusubramanian, Shanmugam; Bhuvanesh, Nattamai
Journal of publication	RSC Adv.
Year of publication	2016
a	5.1789 ± 0.0003 Å
b	9.8168 ± 0.0004 Å
c	22.5328 ± 0.001 Å
α	90°
β	93.543 ± 0.002°
γ	90°
Cell volume	1143.38 ± 0.1 Å³
Cell temperature	110.15 K
Ambient diffraction temperature	110.15 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0356
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0863
Weighted residual factors for all reflections included in the refinement	0.0867
Goodness-of-fit parameter for all reflections included in the refinement	1.096
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7225509.cif
183448	2016-06-14	cif/ Adding structures of 7225509, 7225510 via cif-deposit CGI script.	7225509.cif