Crystallography Open Database

Information card for entry 7130859

Preview

Coordinates	7130859.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C111 H84 N12
Calculated formula	C111 H84 N12
Title of publication	A novel thermally activated delayed fluorescence macrocycle
Authors of publication	Zhou, He-Ye; Zhang, Da-Wei; Han, Xiao-Ni; Han, Ying; Chen, Chuan-Feng
Journal of publication	Chemical Communications
Year of publication	2022
a	13.0996 ± 0.0002 Å
b	18.384 ± 0.0003 Å
c	23.2467 ± 0.0003 Å
α	97.768 ± 0.001°
β	90.216 ± 0.001°
γ	109.991 ± 0.001°
Cell volume	5205.23 ± 0.14 Å³
Cell temperature	170 ± 0.13 K
Ambient diffraction temperature	170 ± 0.13 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	0.0842
Residual factor for significantly intense reflections	0.0726
Weighted residual factors for significantly intense reflections	0.1647
Weighted residual factors for all reflections included in the refinement	0.1709
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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

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