Crystallography Open Database

Information card for entry 4335481

Preview

Coordinates	4335481.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28.5 H29 Cl2 N5 O5.5
Calculated formula	C28 H27 Cl2 N5 O5
SMILES	Clc1cc(ncc1)[C@@H]1N([C@@H]([C@@]2(CN(C[C@]1(C2=O)C(=O)OC)Cc1ncccc1)C(=O)OC)c1nccc(Cl)c1)C
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	16.979 ± 0.008 Å
b	14.865 ± 0.007 Å
c	22.255 ± 0.01 Å
α	90°
β	103.1 ± 0.015°
γ	90°
Cell volume	5471 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0637
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.1346
Weighted residual factors for all reflections included in the refinement	0.1451
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation probe	x-ray
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4335481.cif
101411	2014-02-13	cif/ Adding structures of 4335481 via cif-deposit CGI script.	4335481.cif