Crystallography Open Database

Information card for entry 7216957

Preview

Structure parameters

Formula	C33 H41 N O4 S2
Calculated formula	C33 H41 N O4 S2
Title of publication	Preparation and structural properties of dithia[3.3.1]metacyclophanes
Authors of publication	Moriguchi, Tetsuji; Inoue, Megumi; Yasutake, Mikio; Sinmyozu, Teruo; Sakata, Kazunori; Tsuge, Akihiko
Journal of publication	Journal of the Chemical Society, Perkin Transactions 2
Year of publication	2001
Journal issue	11
Pages of publication	2084
a	15.169 ± 0.004 Å
b	12.719 ± 0.007 Å
c	17.684 ± 0.003 Å
α	90°
β	114.97 ± 0.01°
γ	90°
Cell volume	3093 ± 2 Å³
Cell temperature	103.2 K
Ambient diffraction temperature	103.2 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	0.0582
Residual factor for significantly intense reflections	0.0582
Weighted residual factors for significantly intense reflections	0.069
Weighted residual factors for all reflections included in the refinement	0.069
Goodness-of-fit parameter for all reflections included in the refinement	3.674
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.	7216957.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.	7216957.cif
118578	2014-06-30	cif/ Adding structures of 7216957, 7216958, 7216959, 7216960, 7216961, 7216962 via cif-deposit CGI script.	7216957.cif