Crystallography Open Database

Information card for entry 7248290

Preview

Coordinates	7248290.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	CN-PAI-InCz
Formula	C86 H66 N8 O
Calculated formula	C86 H66 N8 O
SMILES	n1(c2cc(ccc2c2cc3c(n(c4c3ccc(c4)C(C)(C)C)c3ccc(cc3)c3nc4c(n3c3ccc(cc3)C#N)c3c(c5c4cccc5)cccc3)cc12)C(C)(C)C)c1ccc(c2nc3c(n2c2ccc(cc2)C#N)c2c(c4c3cccc4)cccc2)cc1.O1CCCC1
Title of publication	Enhancing OLED emitter efficiency through increased rigidity
Authors of publication	Godi, Mahendra; Kwon, Hyukmin; Park, Sangwook; Park, Sunwoo; Lee, Hayoon; Lee, Kiho; Park, Jongwook
Journal of publication	RSC Advances
Year of publication	2024
Journal volume	14
Journal issue	12
Pages of publication	8135 - 8144
a	12.8165 ± 0.0002 Å
b	31.2237 ± 0.0006 Å
c	16.4633 ± 0.0003 Å
α	90°
β	102.225 ± 0.001°
γ	90°
Cell volume	6438.9 ± 0.2 Å³
Cell temperature	98 ± 2 K
Ambient diffraction temperature	98 ± 2 K
Number of distinct elements	4
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	0.0716
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.1028
Weighted residual factors for all reflections included in the refinement	0.1147
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
290420 (current)	2024-03-09	cif/ Adding structures of 7248290 via cif-deposit CGI script.	7248290.cif