Crystallography Open Database

Information card for entry 4104206

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Structure parameters

Formula	C20 H22 F6 Hg N6 O7 S2
Calculated formula	C20 H22 F6 Hg N6 O7 S2
SMILES	c12cccc3C=[N]4CCCC[N]5=Cc6cccc7[n]6[Hg]45([n]23)([N](=C1)N7C)(OS(=O)(C(F)(F)F)=O)[OH2].C(F)(F)(F)S(=O)(=O)[O-]
Title of publication	Adaptation to Shape Switching by Component Selection in a Constitutional Dynamic System
Authors of publication	Sébastien Ulrich; Jean-Marie Lehn
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	5546 - 5559
a	8.9199 ± 0.0003 Å
b	25.1224 ± 0.0011 Å
c	14.8664 ± 0.0004 Å
α	90°
β	124.338 ± 0.002°
γ	90°
Cell volume	2750.82 ± 0.18 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0955
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1066
Weighted residual factors for all reflections included in the refinement	0.1439
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4104206.cif
178788	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/42.	4104206.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104206.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104206.cif
28719	2011-11-01	../uploads/cif-deposit/cod/cif Adding structures of 4104206 via cif-deposit CGI script.	4104206.cif