Crystallography Open Database

Information card for entry 4519039

4519038 << 4519039 >> 4519040

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Coordinates	4519039.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C81 H72 Cl4 N2 O5 P2
Calculated formula	C81 H72 Cl4 N2 O5 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	32.3093 ± 0.0008 Å
b	8.91065 ± 0.00019 Å
c	24.5282 ± 0.0006 Å
α	90°
β	98.619 ± 0.002°
γ	90°
Cell volume	6981.8 ± 0.3 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0709
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.1283
Weighted residual factors for all reflections included in the refinement	0.1362
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
269466 (current)	2021-10-03	cif/ Adding structures of 4519039 via cif-deposit CGI script.	4519039.cif