Crystallography Open Database

Information card for entry 1573016

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Coordinates	1573016.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H22 B2 S2
Calculated formula	C38 H22 B2 S2
Title of publication	Metal-free alkyne annulation enabling π-extension of boron-doped polycyclic aromatic hydrocarbons.
Authors of publication	Anitha, Mandala; Chin, To-Jen; Liu, Guan-Cheng; Hsieh, Chi-Tien; Wang, Kuan-Hua; Li, Shu-Li; Cheng, Mu-Jeng; Farrell, Jeffrey M.
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	39
Pages of publication	16210 - 16215
a	9.3575 ± 0.0002 Å
b	12.6004 ± 0.0003 Å
c	17.5852 ± 0.0005 Å
α	96.4677 ± 0.0012°
β	98.9712 ± 0.0013°
γ	104.136 ± 0.0012°
Cell volume	1961.32 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.051
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.102
Weighted residual factors for all reflections included in the refinement	0.1123
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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