Crystallography Open Database

Information card for entry 4314740

Preview

Coordinates	4314740.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H72 N18 O20 Pd3 S2
Calculated formula	C58 H72 N18 O20 Pd3 S2
Title of publication	Synthetic and Computational Studies on Factors Controlling Structures of Molecular Triangles and Squares and Their Equilibrium in Solutions
Authors of publication	Kazuhiro Uehara; Ko Kasai; Noritaka Mizuno
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	2008 - 2015
a	14.6642 ± 0.0003 Å
b	27.8763 ± 0.0005 Å
c	21.4233 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	8757.5 ± 0.3 Å³
Cell temperature	153 ± 2 K
Number of distinct elements	6
Space group number	41
Hermann-Mauguin space group symbol	A b a 2
Hall space group symbol	A 2 -2ab
Residual factor for significantly intense reflections	0.0645
Weighted residual factors for all reflections included in the refinement	0.1859
Goodness-of-fit parameter for all reflections included in the refinement	1.111
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179227 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/47.	4314740.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314740.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314740.cif
7883	2011-02-03	../uploads/cif-deposit/cod/cif Adding structures of 4314740 via cif-deposit CGI script.	4314740.cif