Crystallography Open Database

Information card for entry 2019104

2019103 << 2019104 >> 2019105

Preview

Coordinates	2019104.cif
Structure factors	2019104.hkl
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Chemical name	Aquachlorido(<i>meso</i>-5,7,7,12,14,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-κ^4^<i>N</i>)copper(II) chloride
Formula	C16 H38 Cl2 Cu N4 O
Calculated formula	C16 H38 Cl2 Cu N4 O
SMILES	[Cu]123([NH]4CC[NH]3[C@@H](CC([NH]2CC[NH]1[C@H](CC4(C)C)C)(C)C)C)(Cl)[OH2].[Cl-]
Title of publication	Three transition-metal complexes with the macrocyclic ligand <i>meso</i>-5,7,7,12,14,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane (<i>L</i>): [Cu(ClO~4~)~2~(<i>L</i>)], [Zn(NO~3~)~2~(<i>L</i>)] and [CuCl(<i>L</i>)(H~2~O)]Cl
Authors of publication	Yasmin, Sabina; Suarez, Sebastián; Doctorovich, Fabio; Roy, Tapashi G.; Baggio, Ricardo
Journal of publication	Acta Crystallographica Section C
Year of publication	2013
Journal volume	69
Journal issue	8
Pages of publication	862 - 867
a	14.035 ± 0.0004 Å
b	11.6288 ± 0.0002 Å
c	13.8132 ± 0.0004 Å
α	90°
β	111.255 ± 0.003°
γ	90°
Cell volume	2101.1 ± 0.1 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	6
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	0.0539
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.0888
Weighted residual factors for all reflections included in the refinement	0.0976
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301798 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure.	2019104.cif 2019104.hkl
180860	2016-04-02	cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/91.	2019104.cif 2019104.hkl
176760	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2019104.cif 2019104.hkl
89416	2013-10-25	cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr.	2019104.cif 2019104.hkl
89414	2013-10-24	cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures.	2019104.cif 2019104.hkl
88288	2013-09-04	cif/ Adding structures of 2019102, 2019103, 2019104 via cif-deposit CGI script.	2019104.cif