Crystallography Open Database

Information card for entry 7062893

Preview

Coordinates	7062893.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H19 N2 O4
Calculated formula	C31 H19 N2 O4
Title of publication	Fine-tuning of the charge-separated state energy in compact orthogonal naphthalene–phenoxazine dyads and its effect on the thermally-activated delayed fluorescence
Authors of publication	Tang, Jieyu; Liu, Xi; Zhang, Xue; Zhao, Jianzhang; Wan, Yan
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	48
Pages of publication	22418 - 22429
a	8.6346 ± 0.0008 Å
b	22.406 ± 0.003 Å
c	12.3194 ± 0.0014 Å
α	90°
β	105.684 ± 0.003°
γ	90°
Cell volume	2294.7 ± 0.5 Å³
Cell temperature	294.8 K
Ambient diffraction temperature	294.8 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2042
Residual factor for significantly intense reflections	0.1254
Weighted residual factors for significantly intense reflections	0.2392
Weighted residual factors for all reflections included in the refinement	0.2784
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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