Crystallography Open Database

Information card for entry 4335484

Preview

Coordinates	4335484.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H31 Cl2 Cu N5 O13
Calculated formula	C24 H31 Cl2 Cu N5 O13
SMILES	[Cu]1234[n]5c([C@@H]6[N]2([C@@H]([C@@]2(C[N]4(C[C@]6(C2O)C(=O)OC)CC[NH2]3)C(=O)OC)c2[n]1cccc2)C)cccc5.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Optimization of Pentadentate Bispidines as Bifunctional Chelators for 64Cu Positron Emission Tomography (PET)
Authors of publication	Peter Comba; Sebastian Hunoldt; Michael Morgen; Jens Pietzsch; Holger Stephan; Hubert Wadepohl
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	8131 - 8143
a	8.40533 ± 0.00015 Å
b	10.48012 ± 0.00017 Å
c	16.5858 ± 0.0003 Å
α	88.7476 ± 0.0013°
β	83.8956 ± 0.0014°
γ	88.9353 ± 0.0014°
Cell volume	1452.2 ± 0.04 Å³
Cell temperature	110 ± 0.1 K
Ambient diffraction temperature	110 ± 0.1 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	0.0299
Residual factor for significantly intense reflections	0.0285
Weighted residual factors for significantly intense reflections	0.0699
Weighted residual factors for all reflections included in the refinement	0.0708
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179457 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/54.	4335484.cif
101414	2014-02-13	cif/ Adding structures of 4335484 via cif-deposit CGI script.	4335484.cif