Crystallography Open Database

Information card for entry 1506860

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Structure parameters

Formula	C20 H24 I2 O6
Calculated formula	C20 H24 I2 O6
SMILES	Ic1cc(OCCOCCOCC#C)c(I)cc1OCCOCCOCC#C
Title of publication	Jacketed Poly(p-phenyleneethynylene)s: Nonaggregating Conjugated Polymers as Blue-Emitting Rods
Authors of publication	Englert, Brian C.; Smith, Mark D.; Hardcastle, Kenneth I.; Bunz, Uwe H. F.
Journal of publication	Macromolecules
Year of publication	2004
Journal volume	37
Journal issue	22
Pages of publication	8212
a	15.8462 ± 0.0009 Å
b	7.6297 ± 0.0004 Å
c	9.3907 ± 0.0006 Å
α	90°
β	105.906 ± 0.001°
γ	90°
Cell volume	1091.88 ± 0.11 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0196
Residual factor for significantly intense reflections	0.0189
Weighted residual factors for significantly intense reflections	0.0474
Weighted residual factors for all reflections included in the refinement	0.0479
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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.	1506860.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.	1506860.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506860.cif
51498	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506860 via cif-deposit CGI script.	1506860.cif