Crystallography Open Database

Information card for entry 7250216

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Coordinates	7250216.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H18 F3 I O5 S
Calculated formula	C20 H12 F3 I O4 S
Title of publication	Tuning carbonyl interactions in dibenzochalcogenophenes
Authors of publication	Höfmann, Lea; Wölper, Christoph; Huber, Alexander; Siera, Hannah; Daniliuc, Constantin G.; Haberhauer, Gebhard; Voskuhl, Jens
Journal of publication	CrystEngComm
Year of publication	2025
Journal volume	27
Journal issue	18
Pages of publication	2902 - 2909
a	32.084 ± 0.0011 Å
b	6.2079 ± 0.0002 Å
c	21.7596 ± 0.0007 Å
α	90°
β	106.709 ± 0.001°
γ	90°
Cell volume	4151 ± 0.2 Å³
Cell temperature	102 ± 2 K
Ambient diffraction temperature	102 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.031
Residual factor for significantly intense reflections	0.0284
Weighted residual factors for significantly intense reflections	0.074
Weighted residual factors for all reflections included in the refinement	0.0759
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation probe	single crystal
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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