Crystallography Open Database

Information card for entry 7200210

7200209 << 7200210 >> 7200211

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Structure parameters

Common name	bis (triphenylmethanaminium thiocyanate) 1,4,7,10- tetraoxacyclododecane clathrate
Chemical name	bis (triphenylmethanaminium thiocyanate) 1,4,7,10-tetraoxacyclododecane clathrate
Formula	C48 H52 N4 O4 S2
Calculated formula	C48 H52 N4 O4 S2
SMILES	C1COCCOCCOCCO1.C(c1ccccc1)([NH3+])(c1ccccc1)c1ccccc1.N#C[S-].C(c1ccccc1)([NH3+])(c1ccccc1)c1ccccc1.N#C[S-]
Title of publication	Inclusion of triphenylmethane derivatives by crown and linear O-containing molecules : selective interactions and crystal structures
Authors of publication	Fonari, Marina S.; Simonov, Yurii A.; Wang, Wen-Jwu; Tang, Shang-Wei; Ganin, Eduard V.
Journal of publication	CrystEngComm
Year of publication	2009
Journal volume	11
Journal issue	1
Pages of publication	94
a	14.7301 ± 0.0015 Å
b	16.1984 ± 0.0016 Å
c	9.729 ± 0.001 Å
α	90°
β	103.973 ± 0.002°
γ	90°
Cell volume	2252.7 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.162
Residual factor for significantly intense reflections	0.0537
Weighted residual factors for significantly intense reflections	0.1173
Weighted residual factors for all reflections included in the refinement	0.1326
Goodness-of-fit parameter for all reflections included in the refinement	0.831
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
301863 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure.	7200210.cif
180333	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/02.	7200210.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7200210.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7200210.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	7200210.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	7200210.cif