Crystallography Open Database

Information card for entry 1507151

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Structure parameters

Formula	C36 H22
Calculated formula	C36 H22
SMILES	c1cccc2c1c1c3ccccc3c(c3ccccc3)c3c1c2c1ccccc1c3c1ccccc1
Title of publication	Diarylindenotetracenes via a Selective Cross-Coupling/C-H Functionalization: Electron Donors for Organic Photovoltaic Cells.
Authors of publication	Gu, Xingxian; Luhman, Wade A.; Yagodkin, Elisey; Holmes, Russell J.; Douglas, Christopher J.
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	6
Pages of publication	1390 - 1393
a	15.866 ± 0.004 Å
b	19.443 ± 0.004 Å
c	8.0117 ± 0.0018 Å
α	90°
β	113.694 ± 0.003°
γ	90°
Cell volume	2263.1 ± 0.9 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	2
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.068
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1225
Weighted residual factors for all reflections included in the refinement	0.1335
Goodness-of-fit parameter for all reflections included in the refinement	1.119
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.	1507151.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.	1507151.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507151.cif
51883	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507151 via cif-deposit CGI script.	1507151.cif