Crystallography Open Database

Information card for entry 4309722

Preview

Coordinates	4309722.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Chemical name	{[bis(N,N,N',N'-tetramethyl-(1R,2R)-trans-cyclohexanediamine- κ^2^N,N')copper(I)][bis(N,N,N',N'-tetramethyl-(1S,2S)-trans- cyclohexanediamine-κ^2^N,N')copper(I)]} bis(trifluoromethanesulfonate)
Formula	C21 H44 Cu F3 N4 O3 S
Calculated formula	C21 H44 Cu F3 N4 O3 S
SMILES	[Cu]12([N]([C@H]3CCCC[C@@H]3[N]1(C)C)(C)C)[N]([C@H]1CCCC[C@@H]1[N]2(C)C)(C)C.[Cu]12([N]([C@@H]3CCCC[C@H]3[N]1(C)C)(C)C)[N]([C@@H]1CCCC[C@H]1[N]2(C)C)(C)C.S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-]
Title of publication	Bis(μ-oxo)dicopper(III) Complexes of a Homologous Series of Simple Peralkylated 1,2-Diamines: Steric Modulation of Structure, Stability, and Reactivity
Authors of publication	Adam P. Cole; Viswanath Mahadevan; Liviu M. Mirica; Xavier Ottenwaelder; T. Daniel P. Stack
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	7345 - 7364
a	14.5032 ± 0.0003 Å
b	14.5032 ± 0.0003 Å
c	25.2982 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	5321.3 ± 0.3 Å³
Cell temperature	176 ± 2 K
Ambient diffraction temperature	176 ± 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	0.071
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.1056
Weighted residual factors for all reflections included in the refinement	0.112
Goodness-of-fit parameter for all reflections included in the refinement	0.975
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
301836 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure.	4309722.cif
179135	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/97.	4309722.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	4309722.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4309722.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4309722.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4309722.cif