Crystallography Open Database

Information card for entry 4519040

4519039 << 4519040 >> 4519041

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Coordinates	4519040.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C77 H66 N2 O7 P2
Calculated formula	C77 H66 N2 O7 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	30.9299 ± 0.0003 Å
b	8.85314 ± 0.00006 Å
c	23.8928 ± 0.0002 Å
α	90°
β	101.858 ± 0.0008°
γ	90°
Cell volume	6402.88 ± 0.09 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
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	0.06
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for significantly intense reflections	0.1598
Weighted residual factors for all reflections included in the refinement	0.1615
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation probe	x-ray
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
269467 (current)	2021-10-03	cif/ Adding structures of 4519040 via cif-deposit CGI script.	4519040.cif