Crystallography Open Database

Information card for entry 4335277

Preview

Coordinates	4335277.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H31 I N6 O15 Pd
Calculated formula	C33 H31 I N6 O15 Pd
SMILES	[Pd]1(I)([N](CC[N]1(C)C)(C)C)c1c2cc(cc1Oc1cc(Oc3cccc(Oc4cc(O2)c(cc4N(=O)=O)N(=O)=O)c3O)c(cc1N(=O)=O)N(=O)=O)C(=O)OCC
Title of publication	Organopalladium Complexes of Oxacalixarenes: Selecting the Lid for the Three-Dimensional Scaffold
Authors of publication	Yulia Visitaev; Israel Goldberg; Arkadi Vigalok
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	6779 - 6781
a	11.0563 ± 0.0001 Å
b	27.1957 ± 0.0003 Å
c	13.0971 ± 0.0002 Å
α	90°
β	111.581 ± 0.0005°
γ	90°
Cell volume	3662.03 ± 0.08 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
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	0.0518
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0981
Weighted residual factors for all reflections included in the refinement	0.1057
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
179455 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/52.	4335277.cif
101186	2014-02-10	cif/ Adding structures of 4335277 via cif-deposit CGI script.	4335277.cif