Crystallography Open Database

Information card for entry 2223726

Preview

Coordinates	2223726.cif
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Common name	Bis[4'-(4'''-benzo-15-crown-5)-methyloxy-2,2':6',2''-terpyridine]cadmium(II) bis(hexafluoridophosphate) trihydrate
Chemical name	Bis{4'-[(2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin- 15-yl)methoxy]-2,2':6',2''-terpyridine}cadmium(II) bis(hexafluoridophosphate) trihydrate
Formula	C60 H68 Cd F12 N6 O15 P2
Calculated formula	C60 H68 Cd F12 N6 O15 P2
SMILES	c1cccc2c3[n]4[Cd]56([n]12)([n]1c(c4cc(c3)OCc2cc3OCCOCCOCCOCCOc3cc2)cccc1)[n]1ccccc1c1cc(cc([n]51)c1[n]6cccc1)OCc1cc2OCCOCCOCCOCCOc2cc1.[P](F)(F)(F)(F)(F)[F-].O.O.[P](F)(F)(F)(F)(F)[F-].O
Title of publication	Bis{4'-[(2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-yl)methoxy]-2,2':6',2''-terpyridine}cadmium(II) bis(hexafluoridophosphate) trihydrate: a powder study
Authors of publication	Kurochkina, Nadezhda M.; Kuzovlev, Andrey S.; Puryaeva, Tamara P.; Velikodny, Yurii A.; Chernyshev, Vladimir V.
Journal of publication	Acta Crystallographica Section E
Year of publication	2009
Journal volume	65
Journal issue	11
Pages of publication	m1349 - m1350
a	12.72 ± 0.003 Å
b	21.101 ± 0.003 Å
c	24.795 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	6655 ± 2 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	7
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Goodness-of-fit parameter for all reflections	1.6687
Method of determination	powder diffraction
Diffraction radiation wavelength	1.5406 Å
Diffraction radiation type	CuKα~1~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301805 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure.	2223726.cif
176789	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22.	2223726.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2223726.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2223726.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2223726.cif
26029	2011-09-17	cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names).	2223726.cif
25271	2011-09-10	cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields.	2223726.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.	2223726.cif
915	2009-12-07	cif/2/ Adding CIFs from the Acta-Cryst-C-2009_11/ and Acta-Cryst-E-2009_11/ deposition.	2223726.cif