Crystallography Open Database

Information card for entry 7052269

Preview

Coordinates	7052269.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H28 Cl4 Mn N4 O
Calculated formula	C22 H28 Cl4 Mn N4 O
SMILES	[nH]1c([n+](c2c1cccc2)C)[C@H]1C[C@H](CCC1)c1[nH]c2ccccc2[n+]1C.[Mn](Cl)(Cl)(Cl)Cl.O
Title of publication	Conformational effects in molecular tectons containing protonated benzimidazole cations
Authors of publication	Anita Kübel-Pollak; Craig J. Matthews; Simon Verdan; Bernard Bocquet; Xavier Melich; Alan F. Williams; Francine Lavergnat; Pierre-Yves Morgantini; Gérald Bernardinelli
Journal of publication	New Journal of Chemistry
Year of publication	2006
Journal volume	30
Journal issue	6
Pages of publication	851
a	9.5492 ± 0.0008 Å
b	9.8088 ± 0.0009 Å
c	14.7179 ± 0.0013 Å
α	84.185 ± 0.01°
β	86.801 ± 0.01°
γ	65.969 ± 0.009°
Cell volume	1252.4 ± 0.2 Å³
Cell temperature	200 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 significantly intense reflections	0.029
Weighted residual factors for all reflections included in the refinement	0.03
Goodness-of-fit parameter for all reflections included in the refinement	1.17
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
180076 (current)	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 7/05/22.	7052269.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7052269.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052269.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7052269.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7052269.cif