Crystallography Open Database

Information card for entry 7219288

7219287 << 7219288 >> 7219289

Preview

Coordinates	7219288.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Bis-(7-iodo-2,3-dihydro-thieno[3,4-b][1,4]dioxin-5-ylmethyl)-methyl-amine
Chemical name	I2-3-EDOT
Formula	C15 H15 I2 N O4 S2
Calculated formula	C15 H15 I2 N O4 S2
SMILES	c1(c2c(c(CN(C)Cc3c4c(c(I)s3)OCCO4)s1)OCCO2)I
Title of publication	Effect of Flexible Linker Length in 3,4-Ethylenedioxythiophene Derivatives for Solid State Polymerization
Authors of publication	Xia, Jiangbin; Tusy, Chuong; Peng, Kai; Huang, Lili
Journal of publication	RSC Adv.
Year of publication	2015
a	7.8257 ± 0.0011 Å
b	10.5383 ± 0.0014 Å
c	11.8883 ± 0.0016 Å
α	83.995 ± 0.002°
β	71.977 ± 0.002°
γ	78.365 ± 0.002°
Cell volume	912.2 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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 all reflections	0.0407
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.086
Weighted residual factors for all reflections included in the refinement	0.0891
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
180523 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/92.	7219288.cif
129582	2015-01-13	cif/ Adding structures of 7219286, 7219287, 7219288, 7219289 via cif-deposit CGI script.	7219288.cif