Crystallography Open Database

Information card for entry 7229965

Preview

Coordinates	7229965.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	HL30d
Formula	C12 H13 N3 O2
Calculated formula	C12 H13 N3 O2
SMILES	c1cccc(CN/C=C(C#N)/C(=O)OCC)n1
Title of publication	Novel Cu(ii) complexes with NNO-Schiff base-like ligands ‒ structures and magnetic properties
Authors of publication	Dankhoff, Katja; Weber, Birgit
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	6
Pages of publication	818
a	6.028 ± 0.0004 Å
b	9.2207 ± 0.0006 Å
c	11.3737 ± 0.0007 Å
α	74.653 ± 0.005°
β	75.243 ± 0.005°
γ	87.728 ± 0.005°
Cell volume	589.26 ± 0.07 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.056
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.1119
Weighted residual factors for all reflections included in the refinement	0.1172
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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