Crystallography Open Database

Information card for entry 4311635

Preview

Coordinates	4311635.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H32 In N5 O10
Calculated formula	C28 H32 In N5 O10
SMILES	[In]1234567[O]=C(NCc8ccccc8)C[N]5(CC[N]6(CC[N]7(CC(NCc5ccccc5)=[O]1)CC(=O)O4)CC(O3)=O)CC(=O)O2.O.O
Title of publication	Synthesis, Characterization, and Structures of Indium In(DTPA-BA2) and Yttrium Y(DTPA-BA2)(CH3OH) Complexes (BA = Benzylamine): Models for 111In- and 90Y-Labeled DTPA-Biomolecule Conjugates
Authors of publication	Wen-Yuan Hsieh; Shuang Liu
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	6006 - 6014
a	17.9189 ± 0.0003 Å
b	15.5385 ± 0.0003 Å
c	29.5594 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	8230.3 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.092
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.142
Weighted residual factors for all reflections included in the refinement	0.15
Goodness-of-fit parameter for all reflections included in the refinement	0.956
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MO-Kα
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.	4311635.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4311635.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4311635.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4311635.cif
3134	2010-11-13	../uploads/cif-deposit/cod/cif Adding structures of 4311635 via cif-deposit CGI script.	4311635.cif