Crystallography Open Database

Information card for entry 1516473

Preview

Coordinates	1516473.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H14 O
Calculated formula	C20 H14 O
SMILES	o1c(c2ccccc2)c2c(c1c1ccccc1)cccc2
Title of publication	Two Thin Film Polymorphs of the Singlet Fission Compound 1,3-Diphenylisobenzofuran
Authors of publication	Ryerson, Joseph L.; Schrauben, Joel N.; Ferguson, Andrew J.; Sahoo, Subash Chandra; Naumov, Panče; Havlas, Zdenĕk; Michl, Josef; Nozik, Arthur J.; Johnson, Justin C.
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2014
Journal volume	118
Journal issue	23
Pages of publication	12121
a	12.998 ± 0.005 Å
b	5.59 ± 0.002 Å
c	20.271 ± 0.008 Å
α	90°
β	106.215 ± 0.009°
γ	90°
Cell volume	1414.3 ± 0.9 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0491
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0939
Weighted residual factors for all reflections included in the refinement	0.1031
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
176729 (current)	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.	1516473.cif
119226	2014-07-05	cif/ Updating files of 1516472, 1516473 Original log message: Adding full bibliography for 1516472--1516473.cif.	1516473.cif
115386	2014-06-03	cif/ Adding structures of 1516473 via cif-deposit CGI script.	1516473.cif