Crystallography Open Database

Information card for entry 7247023

Preview

Coordinates	7247023.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H30 N2 O2 S
Calculated formula	C34 H30 N2 O2 S
SMILES	S1c2cc(c3cc(nc(c4ccc(OC)cc4)c3)c3ccc(OC)cc3)ccc2N(c2c1cccc2)CCC
Title of publication	Rationally heteroarylated pyridines as hole transport materials for OLEDs.
Authors of publication	Kumar, Krishan; Karmakar, Anirban; Chen, Feng-Rong; Jou, Jwo-Huei; Ghosh, Subrata; Banik, Subrata; Kumar, Sunil
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2023
Journal volume	25
Journal issue	29
Pages of publication	19648 - 19659
a	15.6071 ± 0.0007 Å
b	10.1092 ± 0.0004 Å
c	19.5816 ± 0.0008 Å
α	90°
β	110.641 ± 0.005°
γ	90°
Cell volume	2891.2 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0643
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.137
Weighted residual factors for all reflections included in the refinement	0.153
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
285528 (current)	2023-08-05	cif/ Updating files of 7247023 Original log message: Adding full bibliography for 7247023.cif.	7247023.cif
285195	2023-07-13	cif/ Adding structures of 7247023 via cif-deposit CGI script.	7247023.cif