Crystallography Open Database

Information card for entry 4329548

Preview

Structure parameters

Formula	C15 H24 Cl Cu N5 O6
Calculated formula	C15 H24 Cl Cu N5 O6
Title of publication	Monopicolinate Cyclen and Cyclam Derivatives for Stable Copper(II) Complexation
Authors of publication	Luís M. P. Lima; David Esteban-Gómez; Rita Delgado; Carlos Platas-Iglesias; Raphaël Tripier
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	6916 - 6927
a	8.0688 ± 0.0002 Å
b	9.5667 ± 0.0002 Å
c	12.2122 ± 0.0003 Å
α	96.883 ± 0.002°
β	96.8 ± 0.002°
γ	98.919 ± 0.002°
Cell volume	915.51 ± 0.04 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0294
Residual factor for significantly intense reflections	0.0262
Weighted residual factors for significantly intense reflections	0.0734
Weighted residual factors for all reflections included in the refinement	0.0745
Goodness-of-fit parameter for all reflections included in the refinement	1.102
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301838 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure.	4329548.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4329548.cif
78605	2013-04-02	cif/ Adding structures of 4329548 via cif-deposit CGI script.	4329548.cif