Crystallography Open Database

Information card for entry 7233645

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Structure parameters

Formula	C46 H28 N4 O S2
Calculated formula	C46 H28 N4 O S2
SMILES	s1c(c2nnc(o2)c2sccc2c2ccc(n3c4ccccc4c4ccccc34)cc2)c(cc1)c1ccc(n2c3ccccc3c3ccccc23)cc1
Title of publication	Oxadiazole based bipolar host materials employing planarized triarylamine donors for RGB PHOLEDs with low efficiency roll-off
Authors of publication	Paul Kautny; Daniel Lumpi; Yanping Wang; Antoine Tissot; Johannes Bintinger; Ernst Horkel; Berthold Stoger; Christian Hametner; Hans Hagemann; Dongge Ma; Johannes Fröhlich
Journal of publication	Journal of Materials Chemistry C
Year of publication	2014
Journal volume	2
Pages of publication	2069 - 2081
a	16.6992 ± 0.0007 Å
b	8.3716 ± 0.0003 Å
c	49.404 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	6906.6 ± 0.5 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0566
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0347
Weighted residual factors for all reflections included in the refinement	0.0363
Goodness-of-fit parameter for significantly intense reflections	1.68
Goodness-of-fit parameter for all reflections included in the refinement	1.53
Diffraction radiation probe	x-ray
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
301866 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure.	7233645.cif
217974	2019-09-04	cif/ Adding structures of 7233645 via cif-deposit CGI script.	7233645.cif