Crystallography Open Database

Information card for entry 7005043

Preview

Coordinates	7005043.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H36 Cl3 Cu2 N4 O2
Calculated formula	C18 H36 Cl3 Cu2 N4 O2
SMILES	[Cu]1234[O]=C(OC(C)(C)C)C[N]52CCC[N]21CC[N]4(CCC[NH]3CC5)CC2.[Cu](Cl)([Cl-])[Cl-]
Title of publication	Copper(II) cyclam-based complexes for radiopharmaceutical applications: synthesis and structural analysis.
Authors of publication	Silversides, Jon D.; Allan, Cheryll C.; Archibald, Stephen J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2007
Journal issue	9
Pages of publication	971 - 978
a	8.3937 ± 0.0016 Å
b	27.97 ± 0.006 Å
c	10.273 ± 0.002 Å
α	90°
β	102.069 ± 0.015°
γ	90°
Cell volume	2358.5 ± 0.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.1278
Residual factor for significantly intense reflections	0.0681
Weighted residual factors for significantly intense reflections	0.1662
Weighted residual factors for all reflections included in the refinement	0.1982
Goodness-of-fit parameter for all reflections included in the refinement	0.933
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
179754 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/50.	7005043.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7005043.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7005043.cif
1186	2010-06-03	Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing.	7005043.cif