Crystallography Open Database

Information card for entry 1516472

Preview

Coordinates	1516472.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	5.584 ± 0.004 Å
b	12.995 ± 0.008 Å
c	19.423 ± 0.012 Å
α	90°
β	93.534 ± 0.015°
γ	90°
Cell volume	1406.7 ± 1.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0668
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.1074
Weighted residual factors for all reflections included in the refinement	0.1193
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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.	1516472.cif
119226	2014-07-05	cif/ Updating files of 1516472, 1516473 Original log message: Adding full bibliography for 1516472--1516473.cif.	1516472.cif
115384	2014-06-03	cif/ Adding structures of 1516472 via cif-deposit CGI script.	1516472.cif