Crystallography Open Database

Information card for entry 7221725

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Structure parameters

Common name	2-{[Benzhydryl-(7-iodo-2,3-dihydro-thieno[3,4-b][1,4]dioxin-5-ylmethyl)-amino]-methyl}-5-iodo-thiophene-3,4-diol
Formula	C20 H17 I2 N O4 S2
Calculated formula	C20 H17 I2 N O4 S2
SMILES	Ic1sc(c2c1OCCO2)CN(Cc1sc(I)c2c1OCCO2)c1ccccc1
Title of publication	Influence of Benzene Ring Number Attached on non-conjugated 3,4- Ethylenedioxythiophene Derivatives for Solid State Polymerization
Authors of publication	Xia, Jiangbin; Huang, Lili; Peng, Kai; Pei, Tong
Journal of publication	RSC Adv.
Year of publication	2015
a	16.591 Å
b	16.098 ± 0.003 Å
c	16.591 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	4431.2 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0875
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1101
Weighted residual factors for all reflections included in the refinement	0.1269
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7221725.cif
152725	2015-08-04	cif/ Adding structures of 7221725, 7221726 via cif-deposit CGI script.	7221725.cif