Crystallography Open Database

Information card for entry 1548889

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Structure parameters

Common name	4,9,14-Trichloro-1,3,5,6,8,10,11,13,15-nonaazatetracyclo\ [10.3.0.0^2,6^.0^7,11^]pentadeca-2,4,7,9,12,14-hexaene
Chemical name	2,6,10-Trichlorotris[1,2,4]triazolo[1,5-<i>a</i>:1',5'-<i>c</i>:1'',5''-<i>e</i>][1,3,5]triazine
Formula	C6 Cl3 N9
Calculated formula	C6 Cl3 N9
Title of publication	2,6,10-Trichlorotris[1,2,4]triazolo[1,5-<i>a</i>:1',5'-<i>c</i>:1'',5''-<i>e</i>][1,3,5]triazine
Authors of publication	Limbach, Daniel; Detert, Heiner; Schollmeyer, Dieter
Journal of publication	IUCrData
Year of publication	2018
Journal volume	3
Journal issue	2
Pages of publication	x180212
a	22.2914 ± 0.0008 Å
b	14.1339 ± 0.0003 Å
c	23.1869 ± 0.0008 Å
α	90°
β	115.732 ± 0.002°
γ	90°
Cell volume	6580.9 ± 0.4 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0419
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0794
Weighted residual factors for all reflections included in the refinement	0.0861
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
206301 (current)	2018-02-08	cif/ hkl/ Adding structures of 1548889 via cif-deposit CGI script.	1548889.cif 1548889.hkl