Crystallography Open Database

Information card for entry 2100411

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Coordinates	2100411.cif
Original IUCr paper	HTML

Structure parameters

Formula	C42 H28
Calculated formula	C42 H28
SMILES	c1ccc(cc1)c1c2ccccc2c(c2c1c(c1ccccc1)c1ccccc1c2c1ccccc1)c1ccccc1
Title of publication	Low-temperature structure of rubrene single crystals grown by vapor transport
Authors of publication	Jurchescu, Oana D.; Meetsma, Auke; Palstra, Thomas T.M.
Journal of publication	Acta Crystallographica Section B
Year of publication	2006
Journal volume	62
Journal issue	2
Pages of publication	330 - 334
a	26.789 ± 0.004 Å
b	7.173 ± 0.001 Å
c	14.246 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2737.5 ± 0.7 Å³
Cell temperature	125 ± 1 K
Ambient diffraction temperature	125 ± 1 K
Number of distinct elements	2
Space group number	64
Hermann-Mauguin space group symbol	C m c a
Hall space group symbol	-C 2ac 2
Residual factor for all reflections	0.0556
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0921
Weighted residual factors for all reflections included in the refinement	0.1012
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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