Crystallography Open Database

Information card for entry 7006304

Preview

Coordinates	7006304.cif
Original paper (by DOI)	HTML
External links	ChemSpider; PubChem

Structure parameters

Formula	C57 H69 Cl3 N4 O4 S4
Calculated formula	C57 H69 Cl3 N4 O4 S4
SMILES	S1c2c(c(cc(c2)C(C)(C)C)Sc2c(c(cc(c2)C(C)(C)C)Sc2c(c(cc(c2)C(C)(C)C)Sc2c(c1cc(c2)C(C)(C)C)OCCCC#N)OCCCC#N)OCCCC#N)OCCCC#N.C(Cl)(Cl)Cl
Title of publication	Molecular tectonics: on the formation of 1-D silver coordination networks by thiacalixarenes bearing nitrile groups.
Authors of publication	Kozlova, Marina N.; Ferlay, Sylvie; Solovieva, Svetlana E.; Antipin, Igor S.; Konovalov, Alexander I.; Kyritsakas, Nathalie; Hosseini, Mir Wais
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2007
Journal issue	44
Pages of publication	5126 - 5131
a	14.8603 ± 0.0008 Å
b	15.2097 ± 0.0008 Å
c	25.1404 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	5682.3 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1526
Residual factor for significantly intense reflections	0.0695
Weighted residual factors for significantly intense reflections	0.1422
Weighted residual factors for all reflections included in the refinement	0.1753
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
301846 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/00/ Each referenced PubChem compound corresponds to the full crystal structure.	7006304.cif
202017	2017-10-14	cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	7006304.cif
179767	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/63.	7006304.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 {}'	7006304.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7006304.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7006304.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.	7006304.cif
1186	2010-06-03	Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing.	7006304.cif