Crystallography Open Database

Information card for entry 4337290

Preview

Coordinates	4337290.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H43 F9 N15 O18 S3 Zn3
Calculated formula	C38 H43 F9 N15 O18 S3 Zn3
SMILES	C1c2cccc3C=[N]4N(C)c5cc(nc(C)[n]5[Zn]4([n]23)([OH]1)([OH2])[OH2])N(C)/N=C/c1cccc2C=[N]3N(C)c4cc5[n](c(C)[n]4[Zn]3([n]12)([OH2])([OH2])[OH2])[Zn]12([N](=Cc3cccc(C[OH]2)[n]13)N5C)([O])[O].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
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	23.791 ± 0.004 Å
b	8.4896 ± 0.0016 Å
c	40.356 ± 0.007 Å
α	90°
β	103.753 ± 0.006°
γ	90°
Cell volume	7917 ± 2 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	7
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	0.092
Residual factor for significantly intense reflections	0.0763
Weighted residual factors for significantly intense reflections	0.2034
Weighted residual factors for all reflections included in the refinement	0.2117
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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.	4337290.cif
106261	2014-03-15	cif/ Adding structures of 4337287, 4337288, 4337289, 4337290, 4337291, 4337292 via cif-deposit CGI script.	4337290.cif