Crystallography Open Database

Information card for entry 7213466

Preview

Structure parameters

Formula	C16 H17 N S2
Calculated formula	C16 H17 N S2
Title of publication	Intra- and intermolecular interactions in substituted dithia[3.3]metacyclophanes
Authors of publication	Moriguchi, Tetsuji; Sakata, Kazunori; Tsuge, Akihiko
Journal of publication	Journal of the Chemical Society, Perkin Transactions 2
Year of publication	2001
Journal issue	6
Pages of publication	934
a	7.892 ± 0.002 Å
b	15.17 ± 0.02 Å
c	12.017 ± 0.004 Å
α	90°
β	99.496 ± 0.008°
γ	90°
Cell volume	1419 ± 2 Å³
Cell temperature	123.2 K
Ambient diffraction temperature	123.2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7213466.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7213466.cif
134283	2015-03-24	cif/ (antanas@echidna.ibt.lt) Replaced '_reflns_observed_expression', '_atom_type_scat_imag' and '_atom_site_calc_flags' tags with their correct tag counterparts ('_reflns_threshold_expression', '_atom_type_scat_dispersion_imag', '_atom_site_calc_flag'). The following command was used on the CIFs containing the tags: xargs -n1 -I{} sh -c 'cif_correct_tags --r cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst {} \| cif_filter -h {} \| sponge {}' A total of 124 files were changed.	7213466.cif
96303	2014-01-29	cif/ Adding structures of 7213466, 7213467, 7213468, 7213469 via cif-deposit CGI script.	7213466.cif