Crystallography Open Database

Information card for entry 4035299

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Structure parameters

Formula	C26 H6 B2 Br2 F18 O S2
Calculated formula	C26 H6 B2 Br2 F18 O S2
SMILES	Brc1sc2c(B(OB(c3c2sc(Br)c3)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)c1
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	11.7222 ± 0.0005 Å
b	15.869 ± 0.0006 Å
c	17.8469 ± 0.0007 Å
α	90°
β	107.107 ± 0.001°
γ	90°
Cell volume	3173 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
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	0.0719
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.115
Weighted residual factors for all reflections included in the refinement	0.1329
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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