Crystallography Open Database

Information card for entry 4119197

4119196 << 4119197 >> 4119198

Preview

Coordinates	4119197.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H34 N6 O6 Pd
Calculated formula	C34 H34 N6 O6 Pd
SMILES	c1(cc(cc(c1c1ccc2c3c4c(cc2)ccc(c2c(C)cc(cc2C)C)[n]4[Pd]([n]13)(ON(=O)=O)ON(=O)=O)C)C)C.N#CC.N#CC
Title of publication	Noncovalent Tailoring of the Binding Pocket of Self-Assembled Cages by Remote Bulky Ancillary Groups
Authors of publication	Yu Fang; Takashi Murase; Sota Sato; Makoto Fujita
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	613 - 615
a	11.5814 ± 0.0011 Å
b	11.7027 ± 0.0011 Å
c	14.1322 ± 0.0014 Å
α	71.241 ± 0.001°
β	89.359 ± 0.001°
γ	68.989 ± 0.001°
Cell volume	1681.3 ± 0.3 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0357
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.09
Weighted residual factors for all reflections included in the refinement	0.0919
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
178962 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/91.	4119197.cif
103267	2014-02-27	cif/ Adding structures of 4119197 via cif-deposit CGI script.	4119197.cif