Crystallography Open Database

Information card for entry 1516682

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Structure parameters

Common name	rubrene
Chemical name	5,6,11,12-tetraphenyltetracene
Formula	C42 H28
Calculated formula	C42 H28
SMILES	c1(ccccc1)c1c2c(cccc2)c(c2ccccc2)c2c1c(c1ccccc1)c1ccccc1c2c1ccccc1
Title of publication	Pressure-Induced Conformational Change in Organic Semiconductors: Triggering a Reversible Phase Transition in Rubrene
Authors of publication	Bergantin, Stefano; Moret, Massimo; Buth, Gernot; Fabbiani, Francesca P. A.
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2014
Journal volume	118
Journal issue	25
Pages of publication	13476
a	14.2395 ± 0.0016 Å
b	6.7738 ± 0.0013 Å
c	11.281 ± 0.001 Å
α	81.264 ± 0.014°
β	100.378 ± 0.01°
γ	101.773 ± 0.01°
Cell volume	1040.3 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0775
Residual factor for significantly intense reflections	0.06
Weighted residual factors for significantly intense reflections	0.1485
Weighted residual factors for all reflections included in the refinement	0.161
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.661 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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