Crystallography Open Database

Information card for entry 7027847

Preview

Coordinates	7027847.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H20 N6
Calculated formula	C24 H20 N6
SMILES	c1(ccccc1Cn1nc(cc1)c1ncccc1)Cn1nc(cc1)c1ncccc1
Title of publication	Double-helical dinuclear copper(I) and mononuclear copper(II) complexes of a compartmental tetradentate bridging ligand: crystal structures and spectroscopic properties
Authors of publication	Fleming, James S.; Mann, Karen L. V.; Couchman, Samantha M.; Jeffery, John C.; McCleverty, Jon A.; Ward, Michael D.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1998
Journal issue	12
Pages of publication	2047
a	10.1831 ± 0.001 Å
b	24.93 ± 0.003 Å
c	8.1034 ± 0.0007 Å
α	90°
β	102.111 ± 0.006°
γ	90°
Cell volume	2011.4 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0663
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for all reflections	0.1464
Weighted residual factors for significantly intense reflections	0.1302
Goodness-of-fit parameter for all reflections	1.112
Goodness-of-fit parameter for significantly intense reflections	1.099
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
179984 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/78.	7027847.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.	7027847.cif
95851	2014-01-28	cif/ Adding structures of 7027847, 7027848, 7027849, 7027850 via cif-deposit CGI script.	7027847.cif