Crystallography Open Database

Information card for entry 4324299

Preview

Coordinates	4324299.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H20 Cl2 N4 O Zn
Calculated formula	C17 H20 Cl2 N4 O Zn
SMILES	[Zn]1(Cl)(Cl)[n]2n(C(n3[n]1c(cc3C)C)c1c(O)cccc1)c(cc2C)C
Title of publication	Heteroscorpionate-Based Co2+, Zn2+, and Cu2+ Complexes: Coordination Behavior, Aerobic Oxidation, and Hydrogen Sulfide Detection
Authors of publication	Maria Strianese; Stefano Milione; Valerio Bertolasi; Claudio Pellecchia; Alfonso Grassi
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	900 - 910
a	9.1544 ± 0.0008 Å
b	14.4953 ± 0.0013 Å
c	15.0072 ± 0.0014 Å
α	90°
β	103.606 ± 0.004°
γ	90°
Cell volume	1935.5 ± 0.3 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0815
Residual factor for significantly intense reflections	0.0636
Weighted residual factors for significantly intense reflections	0.1516
Weighted residual factors for all reflections included in the refinement	0.1717
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
179345 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/42.	4324299.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4324299.cif
41004	2012-03-09	../uploads/cif-deposit/cod/cif Adding structures of 4324299 via cif-deposit CGI script.	4324299.cif