Crystallography Open Database

Information card for entry 4314674

Preview

Coordinates	4314674.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	bis(bis((8-benzyloxyquinolin-2-yl)methylene)-rac-1,2-cyclohexanediamine) -di-copper(II) tetratriflate
Formula	C84 H72 Cu2 F12 N8 O16 S4
Calculated formula	C84 H72 Cu2 F12 N8 O16 S4
SMILES	[C@H]12CCCC[C@H]2[N]2=Cc3ccc4cccc5[O]([Cu]672([N]([C@@H]2CCCC[C@H]2[N]2[Cu]89%10([N]1=Cc1ccc%11cccc([O]9Cc9ccccc9)c%11[n]81)[n]1c(C=2)ccc2cccc([O]%10Cc8ccccc8)c12)=Cc1ccc2cccc([O]7Cc7ccccc7)c2[n]61)[n]3c45)Cc1ccccc1.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].[C@@H]12CCCC[C@@H]2[N]2=Cc3ccc4cccc5[O]([Cu]672([N]([C@H]2CCCC[C@@H]2[N]2[Cu]89%10([N]1=Cc1ccc%11cccc([O]9Cc9ccccc9)c%11[n]81)[n]1c(C=2)ccc2cccc([O]%10Cc8ccccc8)c12)=Cc1ccc2cccc([O]7Cc7ccccc7)c2[n]61)[n]3c45)Cc1ccccc1.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-]
Title of publication	Octahedral Copper(II) and Tetrahedral Copper(I) Double-Strand Helicates: Chiral Self-Recognition and Redox Behavior
Authors of publication	Valeria Amendola; Massimo Boiocchi; Valentina Brega; Luigi Fabbrizzi; Lorenzo Mosca
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	997 - 1007
a	25.9858 ± 0.0017 Å
b	34.018 ± 0.002 Å
c	38.21 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	33777 ± 4 Å³
Cell temperature	571 ± 2 K
Ambient diffraction temperature	571 ± 2 K
Number of distinct elements	7
Space group number	70
Hermann-Mauguin space group symbol	F d d d :2
Hall space group symbol	-F 2uv 2vw
Residual factor for all reflections	0.1117
Residual factor for significantly intense reflections	0.0643
Weighted residual factors for significantly intense reflections	0.1576
Weighted residual factors for all reflections included in the refinement	0.1953
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
264242 (current)	2021-04-16	cif/4 Fixing some Z values and formulae	4314674.cif
179224	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 4/31/46.	4314674.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314674.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314674.cif
7817	2011-02-02	../uploads/cif-deposit/cod/cif Adding structures of 4314674 via cif-deposit CGI script.	4314674.cif