Crystallography Open Database

Information card for entry 1516686

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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(c3ccccc3)c3c(c(c4ccccc4)c2c(c2ccccc2)c2ccccc12)cccc3
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	6.8535 ± 0.0004 Å
b	8.2642 ± 0.0012 Å
c	11.6573 ± 0.0011 Å
α	91.614 ± 0.011°
β	104.921 ± 0.005°
γ	96.311 ± 0.007°
Cell volume	633.03 ± 0.12 Å³
Cell temperature	293 ± 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	0.0667
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1175
Weighted residual factors for all reflections included in the refinement	0.1281
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation wavelength	0.661 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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