Crystallography Open Database

Information card for entry 4117817

Preview

Coordinates	4117817.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H156 Pd6 S12
Calculated formula	C72 H156 Pd6 S12
SMILES	[Pd]123[S](CCCCCC)[Pd]4([S](CCCCCC)[Pd]5([S](CCCCCC)[Pd]6([S](CCCCCC)[Pd]7([S](CCCCCC)[Pd]([S]7CCCCCC)([S]1CCCCCC)[S]2CCCCCC)[S]6CCCCCC)[S]5CCCCCC)[S]4CCCCCC)[S]3CCCCCC
Title of publication	Catalytic Adaptive Recognition of Thiol (SH) and Selenol (SeH) Groups Toward Synthesis of Functionalized Vinyl Monomers
Authors of publication	Valentine P. Ananikov; Nikolay V. Orlov; Sergey S. Zalesskiy; Irina P. Beletskaya; Victor N. Khrustalev; Keiji Morokuma; Djamaladdin G. Musaev
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	6637 - 6649
a	16.898 ± 0.004 Å
b	20.061 ± 0.005 Å
c	28.135 ± 0.007 Å
α	93.763 ± 0.005°
β	100.76 ± 0.005°
γ	98.377 ± 0.005°
Cell volume	9227 ± 4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2447
Residual factor for significantly intense reflections	0.0845
Weighted residual factors for significantly intense reflections	0.1523
Weighted residual factors for all reflections included in the refinement	0.1785
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
178949 (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 4/11/78.	4117817.cif
74943	2013-03-05	cif/ Adding structures of 4117817 via cif-deposit CGI script.	4117817.cif