Crystallography Open Database

Information card for entry 7131806

Preview

Coordinates	7131806.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H62 N2
Calculated formula	C86 H62 N2
SMILES	N1(c2ccc(cc2C2(c3c1ccc(c3)C)c1ccccc1c1c2cc2c(c1)c1c(cccc1)C12c2ccccc2c2c1cc1c(c2)c2c(cccc2)C21c1cc(ccc1N(c1c2cc(cc1)C)c1ccccc1)C)C)c1ccccc1.c1ccccc1C
Title of publication	Multi-spiro Junctions Enables Efficient Thermally Activated Delayed Fluorescent Emitter
Authors of publication	Liu, Yang; Xu, Yulin; Peng, Hao; Miao, Jingsheng; Liu, He; Yang, Chuluo
Journal of publication	Chemical Communications
Year of publication	2023
a	10.2159 ± 0.0005 Å
b	13.4631 ± 0.0007 Å
c	22.6351 ± 0.001 Å
α	82.798 ± 0.002°
β	83.73 ± 0.002°
γ	85.69 ± 0.002°
Cell volume	3064.2 ± 0.3 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 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	0.1039
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.1243
Weighted residual factors for all reflections included in the refinement	0.1492
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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