Crystallography Open Database

Information card for entry 4117782

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Structure parameters

Formula	C30 H20
Calculated formula	C30 H20
SMILES	c12c(c(c3c(c1c1ccccc1)cccc3)c1ccccc1)cc1c(c2)cccc1
Title of publication	Efficient Singlet Fission Discovered in a Disordered Acene Film
Authors of publication	Sean T. Roberts; R. Eric McAnally; Joseph N. Mastron; David H. Webber; Matthew T. Whited; Richard L. Brutchey; Mark E. Thompson; Stephen E. Bradforth
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	6388 - 6400
a	8.095 ± 0.003 Å
b	11.075 ± 0.003 Å
c	11.901 ± 0.004 Å
α	100.436 ± 0.005°
β	99.633 ± 0.005°
γ	107.409 ± 0.005°
Cell volume	972.9 ± 0.6 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	2
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0822
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.0577
Weighted residual factors for all reflections included in the refinement	0.0613
Goodness-of-fit parameter for all reflections included in the refinement	0.903
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4117782.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4117782.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4117782.cif
74907	2013-03-05	cif/ Adding structures of 4117782 via cif-deposit CGI script.	4117782.cif