Crystallography Open Database

Information card for entry 7100785

Preview

Coordinates	7100785.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Common name	((3,5-(CF3)2PzCu)4(C4H4N2)2)
Formula	C28 H12 Cu4 F24 N12
Calculated formula	C28 H12 Cu4 F24 N12
SMILES	[Cu]12[n]3[n](cccc3)[Cu]3n4c(C(F)(F)F)cc(C(F)(F)F)[n]4[Cu]([n]4cccc[n]4[Cu]([n]4n2c(cc4C(F)(F)F)C(F)(F)F)[n]2n1c(C(F)(F)F)cc2C(F)(F)F)[n]1n3c(cc1C(F)(F)F)C(F)(F)F
Title of publication	Neutral Cu~4~N~12~ and Ag~4~N~12~ metallacycles with a para-cyclophane framework assembled from copper(I) and silver(I) pyrazolates and pyridazine.
Authors of publication	Dias, H. V. Rasika; Diyabalanage, Himashinie V. K.; Gamage, Chammi S. Palehepitiya
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2005
Journal issue	12
Pages of publication	1619 - 1621
a	9.3177 ± 0.001 Å
b	10.0414 ± 0.0011 Å
c	11.7532 ± 0.0013 Å
α	105.928 ± 0.002°
β	109.526 ± 0.002°
γ	96.78 ± 0.002°
Cell volume	969.56 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0312
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.0815
Weighted residual factors for all reflections included in the refinement	0.0824
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
301853 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/10/ Each referenced PubChem compound corresponds to the full crystal structure.	7100785.cif
209732	2018-08-16	cif/ Adding additional information in entries 1100693-1100695, 7100785-7100787 after consulting the original publication and the supplementary material. Marking entries 1100693-1100695 as duplicates of entries 7100785-7100787.	7100785.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	7100785.cif
120677	2014-07-23	cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot.	7100785.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7100785.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.	7100785.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.	7100785.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/'	7100785.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7100785.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.	7100785.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)	7100785.cif