Crystallography Open Database

Information card for entry 4512441

Preview

Coordinates	4512441.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H20 S4
Calculated formula	C34 H20 S4
SMILES	c1cccc2c(c3c(c4ccccc4c(c3c(c12)c1sccc1)c1sccc1)c1sccc1)c1sccc1
Title of publication	Characterization of New Rubrene Analogues with Heteroaryl Substituents
Authors of publication	Mamada, Masashi; Katagiri, Hiroshi; Sakanoue, Tomo; Tokito, Shizuo
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	1
Pages of publication	442
a	13.5656 ± 0.001 Å
b	9.2311 ± 0.0005 Å
c	20.7014 ± 0.0016 Å
α	90°
β	92.754 ± 0.004°
γ	90°
Cell volume	2589.3 ± 0.3 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 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	0.0548
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.112
Weighted residual factors for all reflections included in the refinement	0.1158
Goodness-of-fit parameter for all reflections included in the refinement	1.105
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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