Crystallography Open Database

Information card for entry 4335482

Preview

Coordinates	4335482.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H39 N5 O10
Calculated formula	C31 H39 N5 O10
SMILES	O=C([O-])[C@]12[C@@H]3N([C@@H]([C@](CN(C1)Cc1nccc(OC)c1)([C@@]2(O)[n+]1c3cc(OC)cc1)C(=O)OC)c1nccc(OC)c1)C.OC.O.O=C([O-])[C@@]12[C@H]3N([C@H]([C@@](CN(C1)Cc1nccc(OC)c1)([C@]2(O)[n+]1c3cc(OC)cc1)C(=O)OC)c1nccc(OC)c1)C.OC.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	21.953 ± 0.009 Å
b	12.135 ± 0.006 Å
c	22.342 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	5952 ± 5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0648
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1077
Weighted residual factors for all reflections included in the refinement	0.1215
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
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.	4335482.cif
101412	2014-02-13	cif/ Adding structures of 4335482 via cif-deposit CGI script.	4335482.cif