Crystallography Open Database

Information card for entry 4084937

Preview

Coordinates	4084937.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H43 N3 O3 Pd
Calculated formula	C30 H43 N3 O3 Pd
SMILES	C[Pd]1([N](=C(C(C)=[N]1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(=O)NC)OC(=O)C
Title of publication	Hydrogen Bonding Behavior of Amide-Functionalized α-Diimine Palladium Complexes
Authors of publication	Zhai, Feng; Jordan, Richard F.
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	24
Pages of publication	7176
a	13.4747 ± 0.0008 Å
b	12.2454 ± 0.0007 Å
c	18.0447 ± 0.0011 Å
α	90°
β	91.101 ± 0.002°
γ	90°
Cell volume	2976.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0409
Residual factor for significantly intense reflections	0.0268
Weighted residual factors for significantly intense reflections	0.0557
Weighted residual factors for all reflections included in the refinement	0.0608
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
178738 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/49.	4084937.cif
131457	2015-02-07	cif/ Updating files of 4084931, 4084932, 4084933, 4084934, 4084935, 4084936, 4084937, 4084938 Original log message: Adding full bibliography for 4084931--4084938.cif.	4084937.cif
128443	2014-12-06	cif/ Adding structures of 4084931, 4084932, 4084933, 4084934, 4084935, 4084936, 4084937, 4084938 via cif-deposit CGI script.	4084937.cif