Crystallography Open Database

Information card for entry 4000784

Preview

Coordinates	4000784.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	rubrene endoperoxide anisole solvate
Chemical name	5,6,11,12-tetraphenyl-5,6-epidioxytetracene anisole solvate
Formula	C45.5 H32 O2.5
Calculated formula	C42 H28 O2
SMILES	O1O[C@]2(c3c([C@@]1(c1ccccc21)c1ccccc1)c(c1ccccc1c3c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Oxidation Dynamics of Epitaxial Rubrene Ultrathin Films
Authors of publication	Fumagalli, Enrico; Raimondo, Luisa; Silvestri, Leonardo; Moret, Massimo; Sassella, Adele; Campione, Marcello
Journal of publication	Chemistry of Materials
Year of publication	2011
Journal volume	23
Journal issue	13
Pages of publication	3246
a	11.2592 ± 0.0009 Å
b	21.3322 ± 0.0017 Å
c	13.6198 ± 0.0011 Å
α	90°
β	101.797 ± 0.001°
γ	90°
Cell volume	3202.2 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.097
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1332
Weighted residual factors for all reflections included in the refinement	0.1683
Goodness-of-fit parameter for all reflections included in the refinement	0.724
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
178377 (current)	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4000784.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4000784.cif
34954	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 4000784 via cif-deposit CGI script.	4000784.cif