Crystallography Open Database

Information card for entry 1576317

Preview

Coordinates	1576317.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	JG162 150K / 4b 150K
Formula	C64.5 H51.75 F12 N O6
Calculated formula	C64.5 H51.75 F12 N O6
Title of publication	Controlling optoelectronic properties and aggregation of planar dipoles through symmetry-preserving modifications
Authors of publication	García-Calvo, José; Modino-Montes, María; Romero-Muñiz, Ignacio; Torres, Tomás
Journal of publication	Chemical Science
Year of publication	2025
a	17.5665 ± 0.0016 Å
b	21.8949 ± 0.001 Å
c	17.2854 ± 0.0015 Å
α	90°
β	109.319 ± 0.01°
γ	90°
Cell volume	6273.9 ± 0.9 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150.15 K
Number of distinct elements	5
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	0.1691
Residual factor for significantly intense reflections	0.1196
Weighted residual factors for significantly intense reflections	0.3437
Weighted residual factors for all reflections included in the refinement	0.3921
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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