Crystallography Open Database

Information card for entry 4335485

Preview

Coordinates	4335485.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H32 Cl Cu N5 O10
Calculated formula	C26 H32 Cl Cu N5 O10
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	8.11061 ± 0.00009 Å
b	20.0135 ± 0.0003 Å
c	17.97434 ± 0.00019 Å
α	90°
β	101.539 ± 0.0011°
γ	90°
Cell volume	2858.66 ± 0.06 Å³
Cell temperature	110 ± 1 K
Ambient diffraction temperature	110 ± 1 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	0.0555
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.1333
Weighted residual factors for all reflections included in the refinement	0.1373
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	4335485.cif
101415	2014-02-13	cif/ Adding structures of 4335485 via cif-deposit CGI script.	4335485.cif