Crystallography Open Database

Information card for entry 2240254

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Structure parameters

Chemical name	Bis(1-benzyl-1<i>H</i>-1,2,4-triazole) perchloric acid monosolvate
Formula	C18 H19 Cl N6 O4
Calculated formula	C18 H19 Cl N6 O4
Title of publication	Crystal structure of bis(1-benzyl-1<i>H</i>-1,2,4-triazole) perchloric acid monosolvate
Authors of publication	Qin, Yong-Qi; Xue, Jin-hui; Qiao, Yuan-Biao; Zhang, Zi-Feng
Journal of publication	Acta Crystallographica Section E
Year of publication	2014
Journal volume	70
Journal issue	12
Pages of publication	o1290 - o1291
a	5.7173 ± 0.001 Å
b	7.7671 ± 0.0012 Å
c	21.955 ± 0.004 Å
α	90°
β	95.136 ± 0.004°
γ	90°
Cell volume	971 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0887
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.1203
Weighted residual factors for all reflections included in the refinement	0.1373
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181902 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/02	2240254.cif 2240254.hkl
181322	2016-04-03	hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/02.	2240254.cif 2240254.hkl
176809	2016-02-21	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2.	2240254.cif 2240254.hkl
127945	2014-11-28	cif/ hkl/ Adding structures of 2240254 via cif-deposit CGI script.	2240254.cif 2240254.hkl