Crystallography Open Database

Information card for entry 7050696

Preview

Coordinates	7050696.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C55 H50 B Cu N6 O
Calculated formula	C55 H50 B Cu N6 O
SMILES	[Cu]123[n]4ccccc4C(=[N]1N=C(C(=N[N]2=C(C)c1cccc[n]31)c1ccccc1)c1ccccc1)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C(=O)(C)C
Title of publication	The electrooxidation of the tetraphenylborate ion revisited
Authors of publication	Pal, Pankaj K.; Chowdhury, Shubhamoy; Drew, Michael G. B.; Datta, Dipankar
Journal of publication	New Journal of Chemistry
Year of publication	2002
Journal volume	26
Journal issue	3
Pages of publication	367
a	10.779 ± 0.017 Å
b	13.887 ± 0.017 Å
c	16.42 ± 0.02 Å
α	87.558 ± 0.01°
β	80.704 ± 0.01°
γ	83.014 ± 0.01°
Cell volume	2407 ± 6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1656
Residual factor for significantly intense reflections	0.0758
Weighted residual factors for significantly intense reflections	0.2032
Weighted residual factors for all reflections included in the refinement	0.2431
Goodness-of-fit parameter for all reflections included in the refinement	0.974
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
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.	7050696.cif
180060	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 7/05/06.	7050696.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	7050696.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7050696.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7050696.cif
3898	2010-12-09	cif/ Adding the files from the 2004-2000-RSC/ processing directory identified for redeposition. Last page numbers were restored manually from the command line.	7050696.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.	7050696.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/'	7050696.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7050696.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.	7050696.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)	7050696.cif