Crystallography Open Database

Information card for entry 7021789

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Structure parameters

Formula	C15 H19 N3 O4 Zn
Calculated formula	C15 H19 N3 O4 Zn
SMILES	Cc1cc(C)[n]2[Zn](OC(=O)C)(OC(=O)C)[n]3c(Cn12)cccc3
Title of publication	Structural and kinetic studies of the polymerization reactions of ε-caprolactone catalyzed by (pyrazol-1-ylmethyl)pyridine Cu(ii) and Zn(ii) complexes.
Authors of publication	Ojwach, Stephen O.; Okemwa, Teddy T.; Attandoh, Nelson W.; Omondi, Bernard
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	30
Pages of publication	10735 - 10745
a	14.7323 ± 0.001 Å
b	8.1094 ± 0.0005 Å
c	13.5844 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1622.93 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.03
Residual factor for significantly intense reflections	0.0253
Weighted residual factors for significantly intense reflections	0.0574
Weighted residual factors for all reflections included in the refinement	0.0593
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

Version history

Revision	Date	Message	Files
301848 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure.	7021789.cif
179922	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/17.	7021789.cif
87688	2013-08-27	cif/ Adding structures of 7021789, 7021790 via cif-deposit CGI script.	7021789.cif