Crystallography Open Database

Information card for entry 7249703

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Coordinates	7249703.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H100 N4 O28 S4
Calculated formula	C78 H100 N4 O28 S4
Title of publication	Tetraphenylethylene-based blue light-emitting organic salt crystals
Authors of publication	Hu, Huifen; Yan, Yukun; Yang, Chengling; Wang, Wei
Journal of publication	CrystEngComm
Year of publication	2025
Journal volume	27
Journal issue	5
Pages of publication	625 - 633
a	13.6216 ± 0.0006 Å
b	17.3077 ± 0.0007 Å
c	18.5961 ± 0.0008 Å
α	81.85 ± 0.002°
β	77.726 ± 0.002°
γ	73.94 ± 0.002°
Cell volume	4100.7 ± 0.3 Å³
Cell temperature	193 K
Ambient diffraction temperature	193 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0802
Residual factor for significantly intense reflections	0.0672
Weighted residual factors for significantly intense reflections	0.2231
Weighted residual factors for all reflections included in the refinement	0.2354
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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