Crystallography Open Database

Information card for entry 7050844

Preview

Coordinates	7050844.cif
External links	PubChem

Structure parameters

Formula	C102 H104 N2 O22 U2
Calculated formula	C102 H104 N2 O22 U2
SMILES	[U]12345(Oc6c7cc(cc6C[O]1Cc1c(O2)c(cc(c1)c1ccccc1)C[O]3Cc1c(O4)c(cc(c1)c1ccccc1)C[O]5C7)c1ccccc1)(=O)=O.[U]12345(Oc6c7cc(cc6C[O]1Cc1c(O2)c(cc(c1)c1ccccc1)C[O]3Cc1c(O4)c(cc(c1)c1ccccc1)C[O]5C7)c1ccccc1)(=O)=O.[NH+]12CCOCCOCC[NH+](CCOCCOCC1)CCOCCOCC2
Title of publication	Supramolecular assemblies from uranyl ion complexes of hexahomotrioxacalix[3]arenes and protonated [2.2.2]cryptand
Authors of publication	Thuery, Pierre; Masci, B.; Nierlich, M.
Journal of publication	New Journal of Chemistry
Year of publication	2002
a	25.3546 ± 0.0011 Å
b	13.8369 ± 0.0009 Å
c	28.0625 ± 0.0014 Å
α	90°
β	112.456 ± 0.004°
γ	90°
Cell volume	9098.6 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7050844.cif
180062	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/08.	7050844.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7050844.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	7050844.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	7050844.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	7050844.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7050844.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	7050844.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	7050844.cif