Crystallography Open Database

Information card for entry 4079974

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Structure parameters

Formula	C19 H19 N3 O
Calculated formula	C19 H19 N3 O
SMILES	O=C1N(N=C(/C1=C(/Nc1ccccc1)CC)C)c1ccccc1
Title of publication	Cytotoxicity of Ruthenium–Arene Complexes Containing β-Ketoamine Ligands
Authors of publication	Pettinari, Riccardo; Pettinari, Claudio; Marchetti, Fabio; Clavel, Catherine M.; Scopelliti, Rosario; Dyson, Paul J.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	1
Pages of publication	309
a	8.4729 ± 0.0008 Å
b	9.6604 ± 0.0008 Å
c	20.8289 ± 0.0013 Å
α	80.919 ± 0.006°
β	79.977 ± 0.006°
γ	74.001 ± 0.007°
Cell volume	1602.9 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.062
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.0883
Weighted residual factors for all reflections included in the refinement	0.0993
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
301830 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure.	4079974.cif
178688	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/99.	4079974.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4079974.cif
74115	2013-02-21	cif/ Adding structures of 4079971, 4079972, 4079973, 4079974 via cif-deposit CGI script.	4079974.cif