Crystallography Open Database

Information card for entry 7054628

Preview

Coordinates	7054628.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H20 N4 O2 Pd
Calculated formula	C15 H20 N4 O2 Pd
SMILES	[Pd]123N4c5c(N1C(=O)C[N]2(C)CCC[N]3(CC4=O)C)cccc5
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	9.606 ± 0.002 Å
b	15.616 ± 0.004 Å
c	10.6058 ± 0.0011 Å
α	90°
β	104.624 ± 0.016°
γ	90°
Cell volume	1539.4 ± 0.5 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.054
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.0917
Weighted residual factors for all reflections included in the refinement	0.0956
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
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.	7054628.cif
133467	2015-03-06	cif/ Updating files of 7054627, 7054628, 7054629, 7054630 Original log message: Adding full bibliography for 7054627--7054630.cif.	7054628.cif
129487	2015-01-09	cif/ Adding structures of 7054627, 7054628, 7054629, 7054630 via cif-deposit CGI script.	7054628.cif