Crystallography Open Database

Information card for entry 2206987

2206986 << 2206987 >> 2206988

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Coordinates	Coordinates are not available: file is not found.
Structure factors	2206987.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	2-(1H-Benzotriazol-1-yl))-1-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1- yl)ethanone
Formula	C16 H10 Cl2 N6 O
Calculated formula	C16 H10 Cl2 N6 O
SMILES	Clc1ccc(c(Cl)c1)C(=O)C(n1nnc2c1cccc2)n1ncnc1
Title of publication	2-(1<i>H</i>-Benzotriazol-1-yl)-1-(2,4-dichlorophenyl)-2-(1<i>H</i>-1,2,4-triazol-1-yl)ethanone
Authors of publication	Jun Wan; Chun-Li Li; Xue-Mei Li; Shu-Sheng Zhang; Ping-Kai Ouyang
Journal of publication	Acta Crystallographica Section E
Year of publication	2005
Journal volume	61
Journal issue	10
Pages of publication	o3232 - o3233
a	21.95 ± 0.003 Å
b	9.9632 ± 0.0015 Å
c	15.538 ± 0.002 Å
α	90°
β	106.028 ± 0.002°
γ	90°
Cell volume	3265.9 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0678
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1203
Weighted residual factors for all reflections included in the refinement	0.1296
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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