Crystallography Open Database

Information card for entry 8000471

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Coordinates	8000471.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H28 F4
Calculated formula	C42 H26 F4
Title of publication	Polymorphism-Dependent Enhanced Emission in Molecular Aggregates: J-Aggregate versus X-Aggregate.
Authors of publication	Ma, Suqian; Liu, Yingjie; Zhang, Jibo; Xu, Bin; Tian, Wenjing
Journal of publication	The journal of physical chemistry letters
Year of publication	2020
Journal volume	11
Journal issue	24
Pages of publication	10504 - 10510
a	11.952 ± 0.002 Å
b	12.348 ± 0.003 Å
c	13.306 ± 0.003 Å
α	63.93 ± 0.03°
β	85.6 ± 0.03°
γ	73.85 ± 0.03°
Cell volume	1692 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0618
Residual factor for significantly intense reflections	0.0562
Weighted residual factors for significantly intense reflections	0.1543
Weighted residual factors for all reflections included in the refinement	0.1617
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.65252 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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