Crystallography Open Database

Information card for entry 2311412

Preview

Coordinates	2311412.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Dichloro-tetrakis[μ-4-(ammoniomethyl)cyclohexane-1-carboxylato-\ <i>O</i>,<i>O</i>']dicopper(II) dichloride hexahydrate
Formula	C32 H72 Cl4 Cu2 N4 O14
Calculated formula	C32 H72 Cl4 Cu2 N4 O14
SMILES	C1(=[O][Cu]234(OC(=[O][Cu]2(O1)(Cl)(OC(=[O]3)C1CCC(C[NH3+])CC1)[O]=C(O4)C1CCC(C[NH3+])CC1)C1CCC(CC1)C[NH3+])Cl)C1CCC(CC1)C[NH3+].O.O.[Cl-].O.[Cl-].O.O.O
Title of publication	A copper(II) paddle-wheel structure of tranexamic acid: di-chloro-tetra-kis-[μ-4-(ammonio-meth-yl)cyclo-hexane-1-carboxyl-ato-<i>O</i>,<i>O</i>']dicopper(II) dichloride hexa-hydrate.
Authors of publication	Altaf, Muhammad; Stoeckli-Evans, Helen
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 10
Pages of publication	1421 - 1425
a	14.71 ± 0.0011 Å
b	10.7163 ± 0.0006 Å
c	14.9312 ± 0.0012 Å
α	90°
β	91.828 ± 0.01°
γ	90°
Cell volume	2352.5 ± 0.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
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	0.0907
Residual factor for significantly intense reflections	0.0666
Weighted residual factors for significantly intense reflections	0.1846
Weighted residual factors for all reflections included in the refinement	0.1964
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
245865 (current)	2019-12-25	cif/ Adding structures of 2311412 via cif-deposit CGI script.	2311412.cif