Crystallography Open Database

Information card for entry 8000285

Preview

Coordinates	8000285.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H34 N2 O
Calculated formula	C54 H34 N2 O
Title of publication	Fine Modulation of the Higher-Order Excitonic States toward More Efficient Conversion from Upper-Level Triplet to Singlet.
Authors of publication	Xu, Yuwei; Wang, Cong; Zhou, Xuehong; Zhou, Jiadong; Guo, Xiaomin; Liang, Xiaoming; Hu, Dehua; Li, Feng; Ma, Dongge; Ma, Yuguang
Journal of publication	The journal of physical chemistry letters
Year of publication	2019
Pages of publication	6878 - 6884
a	21.349 ± 0.0009 Å
b	5.8099 ± 0.0002 Å
c	31.5108 ± 0.0013 Å
α	90°
β	109.762 ± 0.004°
γ	90°
Cell volume	3678.3 ± 0.3 Å³
Cell temperature	99.9 ± 0.7 K
Ambient diffraction temperature	99.9 ± 0.7 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0768
Residual factor for significantly intense reflections	0.0674
Weighted residual factors for significantly intense reflections	0.1795
Weighted residual factors for all reflections included in the refinement	0.1897
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
219630 (current)	2019-10-28	cif/ Adding structures of 8000285 via cif-deposit CGI script.	8000285.cif