Crystallography Open Database

Information card for entry 1506858

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Structure parameters

Formula	C18 H20 I2 O2
Calculated formula	C18 H20 I2 O2
SMILES	Ic1c(OCCCCC#C)cc(I)c(OCCCCC#C)c1
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	8.0944 ± 0.0004 Å
b	13.7017 ± 0.0006 Å
c	16.9431 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1879.11 ± 0.15 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0209
Residual factor for significantly intense reflections	0.0201
Weighted residual factors for significantly intense reflections	0.0524
Weighted residual factors for all reflections included in the refinement	0.053
Goodness-of-fit parameter for all reflections included in the refinement	1.115
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.	1506858.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.	1506858.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506858.cif
51496	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506858 via cif-deposit CGI script.	1506858.cif