Crystallography Open Database

Information card for entry 7054629

Preview

Coordinates	7054629.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H24 N4 O4 Pd
Calculated formula	C17 H24 N4 O4 Pd
SMILES	c12cc(c(cc1N1[Pd]34N2C(=O)C[N]4(CCC[N]3(CC1=O)C)C)OC)OC
Title of publication	Pd(ii) complexes with amide-based macrocycles: syntheses, properties and applications in cross-coupling reactions
Authors of publication	Kumar, Sushil; Jha, Rajeev Ranjan; Yadav, Sunil; Gupta, Rajeev
Journal of publication	New J. Chem.
Year of publication	2015
Journal volume	39
Journal issue	3
Pages of publication	2042
a	10.4774 ± 0.0004 Å
b	10.9664 ± 0.0003 Å
c	16.1533 ± 0.0006 Å
α	90°
β	99.73 ± 0.003°
γ	90°
Cell volume	1829.31 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0349
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0816
Weighted residual factors for all reflections included in the refinement	0.086
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180100 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/46.	7054629.cif
133467	2015-03-06	cif/ Updating files of 7054627, 7054628, 7054629, 7054630 Original log message: Adding full bibliography for 7054627--7054630.cif.	7054629.cif
129487	2015-01-09	cif/ Adding structures of 7054627, 7054628, 7054629, 7054630 via cif-deposit CGI script.	7054629.cif