Crystallography Open Database

Information card for entry 1507654

Preview

Coordinates	1507654.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H15 Cl N6 O2
Calculated formula	C11 H15 Cl N6 O2
SMILES	Clc1ncc(CN(/N=C/C(C)C)C(=N\N(=O)=O)\N)cc1
Title of publication	N'-Nitro-2-hydrocarbylidenehydrazinecarboximidamides: Design, Synthesis, Crystal Structure, Insecticidal Activity, and Structure-Activity Relationships.
Authors of publication	Su, Wangcang; Zhou, Yihui; Ma, Yongqiang; Wang, Lei; Zhang, Zheng; Rui, Changhui; Duan, Hongxia; Qin, Zhaohai
Journal of publication	Journal of agricultural and food chemistry
Year of publication	2012
Journal volume	60
Journal issue	20
Pages of publication	5028 - 5034
a	8.738 ± 0.002 Å
b	17.846 ± 0.004 Å
c	9.701 ± 0.003 Å
α	90°
β	114.164 ± 0.004°
γ	90°
Cell volume	1380.2 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0583
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.1178
Weighted residual factors for all reflections included in the refinement	0.1221
Goodness-of-fit parameter for all reflections included in the refinement	1.105
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1507654.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507654.cif
59757	2012-06-13	cif/ Adding structures of 1507654 via cif-deposit CGI script.	1507654.cif