Crystallography Open Database

Information card for entry 4341678

Preview

Coordinates	4341678.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H21 N3 O
Calculated formula	C27 H21 N3 O
SMILES	O=C1N(N=C(/C1=C(/Nc1cccc2ccccc12)c1ccccc1)C)c1ccccc1
Title of publication	Synthesis, Structure, and Antiproliferative Activity of Ruthenium(II) Arene Complexes with N,O-Chelating Pyrazolone-Based β-Ketoamine Ligands.
Authors of publication	Pettinari, Riccardo; Marchetti, Fabio; Pettinari, Claudio; Petrini, Agnese; Scopelliti, Rosario; Clavel, Catherine M.; Dyson, Paul J.
Journal of publication	Inorganic chemistry
Year of publication	2014
Pages of publication	141120142422003
a	9.924 ± 0.005 Å
b	18.158 ± 0.006 Å
c	11.927 ± 0.004 Å
α	90°
β	105.92 ± 0.02°
γ	90°
Cell volume	2066.8 ± 1.4 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0739
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.1265
Weighted residual factors for all reflections included in the refinement	0.1379
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
179519 (current)	2016-03-23	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/16.	4341678.cif
127622	2014-11-21	cif/ Adding structures of 4341678, 4341679, 4341680, 4341681, 4341682, 4341683 via cif-deposit CGI script.	4341678.cif