Crystallography Open Database

Information card for entry 4337289

Preview

Coordinates	4337289.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H42 F18 N16 O20 Pb3 S6
Calculated formula	C43 H42 F18 N16 O20 Pb3 S6
SMILES	C1c2cccc3C=[N]4N(C)c5cc(nc(C)[n]5[Pb]4([n]23)([OH]1)(OS(=O)(=O)C(F)(F)F)OS(=O)(C(F)(F)F)=O)N(C)[N]1=Cc2cccc3C=[N]4N(C)c5cc6[n](c(C)[n]5[Pb]14([n]23)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F)[Pb]12([N](=Cc3cccc(C[OH]2)[n]13)N6C)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.C(#N)C
Title of publication	Metal-induced isomerization of a molecular strand containing contradictory dynamic coordination sites.
Authors of publication	Hutchinson, Daniel J.; James, Matthew P.; Hanton, Lyall R.; Moratti, Stephen C.
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	4
Pages of publication	2122 - 2132
a	14.3516 ± 0.0009 Å
b	15.9545 ± 0.0009 Å
c	17.4788 ± 0.0011 Å
α	103.245 ± 0.002°
β	92.541 ± 0.003°
γ	102.89 ± 0.002°
Cell volume	3778.3 ± 0.4 Å³
Cell temperature	91 ± 2 K
Ambient diffraction temperature	91 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0747
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.1222
Weighted residual factors for all reflections included in the refinement	0.1328
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179475 (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 4/33/72.	4337289.cif
106261	2014-03-15	cif/ Adding structures of 4337287, 4337288, 4337289, 4337290, 4337291, 4337292 via cif-deposit CGI script.	4337289.cif