Crystallography Open Database

Information card for entry 4324182

Preview

Coordinates	4324182.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H24 Cl2 N12 Pd
Calculated formula	C28 H24 Cl2 N12 Pd
SMILES	[Pd](Cl)(Cl)([n]1ccc(cc1)c1ccc(cc1)c1nc(nc(n1)N)N)[n]1ccc(cc1)c1ccc(cc1)c1nc(nc(n1)N)N
Title of publication	Using Pyridinyl-Substituted Diaminotriazines to Bind Pd(II) and Create Metallotectons for Engineering Hydrogen-Bonded Crystals
Authors of publication	Adam Duong; Thierry Maris; James D. Wuest
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	5605 - 5618
a	13.6163 ± 0.001 Å
b	10.9178 ± 0.0009 Å
c	18.8566 ± 0.0015 Å
α	90°
β	93.775 ± 0.003°
γ	90°
Cell volume	2797.1 ± 0.4 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 ± 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	0.0623
Residual factor for significantly intense reflections	0.0583
Weighted residual factors for significantly intense reflections	0.135
Weighted residual factors for all reflections included in the refinement	0.1355
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179344 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/41.	4324182.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4324182.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4324182.cif
33332	2012-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4324180, 4324181, 4324182, 4324183, 4324184, 4324185, 4324186, 4324187, 4324188 via cif-deposit CGI script.	4324182.cif