Crystallography Open Database

Information card for entry 4324006

Preview

Coordinates	4324006.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H23 Cl2 Cu N5 O10
Calculated formula	C20 H23 Cl2 Cu N5 O10
SMILES	[Cu]12([O](Cc3[n]1c1ccccc1[nH]3)Cc1[n]2c2c([nH]1)cc(c(c2)C)C)([OH2])[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	A Route to Bis(benzimidazole) Ligands with Built-In Asymmetry: Potential Models of Protein Binding Sites Having Histidines of Different Basicity
Authors of publication	Craig J. Matthews; Troy A. Leese; William Clegg; Mark R. J. Elsegood; Lynne Horsburgh; Joyce C. Lockhart
Journal of publication	Inorganic Chemistry
Year of publication	1996
Journal volume	35
Pages of publication	7563 - 7571
a	10.2168 ± 0.0007 Å
b	30.74 ± 0.002 Å
c	8.3403 ± 0.0006 Å
α	90°
β	105.96 ± 0.002°
γ	90°
Cell volume	2518.4 ± 0.3 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	6
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	0.0598
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for all reflections	0.136
Weighted residual factors for significantly intense reflections	0.1306
Goodness-of-fit parameter for all reflections	1.077
Goodness-of-fit parameter for significantly intense reflections	1.114
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
179343 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/40.	4324006.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.	4324006.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4324006.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4324006.cif
24258	2011-08-14	../uploads/cif-deposit/cod/cif Adding structures of 4324006 via cif-deposit CGI script.	4324006.cif