Crystallography Open Database

Information card for entry 1504246

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Structure parameters

Formula	C39 H42
Calculated formula	C39 H42
SMILES	c12c3c(c4c(c1C(c1ccccc21)(CC)CC)c1ccccc1C4(CC)CC)C(c1c3cccc1)(CC)CC
Title of publication	Synthesis and electronic properties of isotruxene-derived star-shaped ladder-type oligophenylenes: bandgap tuning with two-dimensional conjugation.
Authors of publication	Yang, Jye-Shane; Huang, Hsin-Hau; Liu, Yi-Hung; Peng, Shie-Ming
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	21
Pages of publication	4942 - 4945
a	10.8889 ± 0.0003 Å
b	18.2557 ± 0.0003 Å
c	30.536 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	6070.1 ± 0.2 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	2
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	0.0626
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.1264
Weighted residual factors for all reflections included in the refinement	0.1367
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1504246.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.	1504246.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504246.cif
39537	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504246, 1504247 via cif-deposit CGI script.	1504246.cif