Crystallography Open Database

Information card for entry 4519038

4519037 << 4519038 >> 4519039

Preview

Coordinates	4519038.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C85 H78 Cl4 N2 O3 P2
Calculated formula	C85 H78 Cl4 N2 O3 P2
Title of publication	Spiro-Based Thermally Activated Delayed Fluorescence Emitters with Reduced Nonradiative Decay for High-Quantum-Efficiency, Low-Roll-Off, Organic Light-Emitting Diodes.
Authors of publication	Sharma, Nidhi; Maciejczyk, Michal; Hall, David; Li, Wenbo; Liégeois, Vincent; Beljonne, David; Olivier, Yoann; Robertson, Neil; Samuel, Ifor D. W.; Zysman-Colman, Eli
Journal of publication	ACS applied materials & interfaces
Year of publication	2021
Journal volume	13
Journal issue	37
Pages of publication	44628 - 44640
a	23.9417 ± 0.0011 Å
b	9.4035 ± 0.0004 Å
c	33.0239 ± 0.0019 Å
α	90°
β	107.014 ± 0.005°
γ	90°
Cell volume	7109.5 ± 0.6 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0868
Residual factor for significantly intense reflections	0.069
Weighted residual factors for significantly intense reflections	0.1882
Weighted residual factors for all reflections included in the refinement	0.2038
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
269465 (current)	2021-10-03	cif/ Adding structures of 4519038 via cif-deposit CGI script.	4519038.cif