Crystallography Open Database

Information card for entry 1502770

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Structure parameters

Formula	C23 H17 I2 N O2 S2
Calculated formula	C23 H17 I2 N O2 S2
SMILES	s1c(I)cc2c1c1cc(c(cc1c1sc(cc1N2c1ccc(cc1)C)I)OC)OC
Title of publication	Conducting Thiophene-Annulated Azepine Polymers
Authors of publication	Song, Changsik; Walker, D. Barney; Swager, Timothy M.
Journal of publication	Macromolecules
Year of publication	2010
Journal volume	43
Journal issue	12
Pages of publication	5233
a	8.628 ± 0.0003 Å
b	14.8751 ± 0.0005 Å
c	17.4444 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2238.86 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0195
Residual factor for significantly intense reflections	0.0191
Weighted residual factors for significantly intense reflections	0.0525
Weighted residual factors for all reflections included in the refinement	0.0527
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1502770.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1502770.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502770.cif
36732	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502770 via cif-deposit CGI script.	1502770.cif