Crystallography Open Database

Information card for entry 1554231

Preview

Coordinates	1554231.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	DPAc-4PyPM
Formula	C46 H32 N4
Calculated formula	C46 H32 N4
SMILES	c1ccccc1c1cc(c2ccc(cn2)N2c3ccccc3C(c3ccccc3)(c3ccccc3)c3ccccc23)nc(c2ccccc2)n1
Title of publication	Manipulating the positions of CH⋯N in acceptors of pyrimidine‒pyridine hybrids for highly efficient sky-blue thermally activated delayed fluorescent OLEDs
Authors of publication	Zhang, Qing; Sun, Shuaiqiang; Lv, Xialei; Liu, Wei; Zeng, Hongxia; Guo, Runda; Ye, Shaofeng; Leng, Panpan; Xiang, Songpo; Wang, Lei
Journal of publication	Materials Chemistry Frontiers
Year of publication	2018
Journal volume	2
Journal issue	11
Pages of publication	2054
a	9.3671 ± 0.0002 Å
b	10.3688 ± 0.0001 Å
c	18.1087 ± 0.0003 Å
α	98.152 ± 0.001°
β	91.531 ± 0.001°
γ	109.275 ± 0.001°
Cell volume	1638.36 ± 0.05 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0559
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1481
Weighted residual factors for all reflections included in the refinement	0.1514
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
237043 (current)	2019-11-24	cif/ Adding structures of 1554231, 1554232 via cif-deposit CGI script.	1554231.cif