Crystallography Open Database

Information card for entry 7705072

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Structure parameters

Formula	C14 H11 N3 O
Calculated formula	C14 H11 N3 O
SMILES	O=n1c(c2[nH]c(c3ncccc3)cc2)cccc1
Title of publication	Zinc complexes supported by pyridine-<i>N</i>-oxide ligands: synthesis, structures and catalytic Michael addition reactions.
Authors of publication	Mo, Xiu-Fang; Xiong, Chang-Feng; Chen, Ze-Wen; Liu, Chao; He, Piao; Tong, Hai-Xia; Yi, Xiao-Yi
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	35
Pages of publication	12365 - 12371
a	10.3807 ± 0.0004 Å
b	10.4296 ± 0.0004 Å
c	11.1541 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1207.62 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0289
Residual factor for significantly intense reflections	0.026
Weighted residual factors for significantly intense reflections	0.0722
Weighted residual factors for all reflections included in the refinement	0.074
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
301878 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/70/ Each referenced PubChem compound corresponds to the full crystal structure.	7705072.cif
257551	2020-10-06	cif/ Updating files of 7705072, 7705073, 7705074, 7705075 Original log message: Adding full bibliography for 7705072--7705075.cif.	7705072.cif
255200	2020-08-08	cif/ Adding structures of 7705072, 7705073, 7705074, 7705075 via cif-deposit CGI script.	7705072.cif