Crystallography Open Database

Information card for entry 4035298

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Structure parameters

Formula	C38 H16 B2 F18 O S2
Calculated formula	C38 H16 B2 F18 O S2
SMILES	s1c2c(B(OB(c3c2sc(c3)c2ccccc2)c2c(cc(cc2C(F)(F)F)C(F)(F)F)C(F)(F)F)c2c(cc(cc2C(F)(F)F)C(F)(F)F)C(F)(F)F)cc1c1ccccc1
Title of publication	An Air-Stable Organoboron Compound, Dithienooxadiborepine: Preparation and Functionalization.
Authors of publication	Yan, Qifan; Yin, Mengxuan; Chen, Cheng; Zhang, Yuankun
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	16
Pages of publication	9096 - 9102
a	9.2316 ± 0.0003 Å
b	24.672 ± 0.0008 Å
c	32.5936 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	7423.6 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0642
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1409
Weighted residual factors for all reflections included in the refinement	0.1534
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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