Crystallography Open Database

Information card for entry 4314673

Preview

Coordinates	4314673.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Common name	bis(bis((8-benzyloxyquinolin-2-yl)methylene)-R,R-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	[Cu]12345[N]([C@H]6[C@@H](CCCC6)[N]6[Cu]789([n]%10c(C=6)ccc6cccc(c%106)[O]8Cc6ccccc6)[N]([C@H]6[C@@H](CCCC6)[N]2=Cc2ccc6cccc(c6[n]32)[O]5Cc2ccccc2)=Cc2ccc3cccc(c3[n]72)[O]9Cc2ccccc2)=Cc2ccc3cccc(c3[n]12)[O]4Cc1ccccc1.S(=O)(=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-])C(F)(F)F
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	13.3549 ± 0.0019 Å
b	24.72 ± 0.004 Å
c	25.529 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	8428 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1127
Residual factor for significantly intense reflections	0.0593
Weighted residual factors for significantly intense reflections	0.1196
Weighted residual factors for all reflections included in the refinement	0.1434
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
301837 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure.	4314673.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.	4314673.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314673.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314673.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4314673.cif
7816	2011-02-02	../uploads/cif-deposit/cod/cif Adding structures of 4314673 via cif-deposit CGI script.	4314673.cif