Crystallography Open Database

Information card for entry 2023007

2023006 << 2023007 >> 2023008

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Structure parameters

Chemical name	5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trimethylsilyl)phenyl trifluoromethanesulfonate
Formula	C16 H24 B F3 O5 S Si
Calculated formula	C16 H24 B F3 O5 S Si
SMILES	S(=O)(=O)(Oc1c([Si](C)(C)C)ccc(c1)B1OC(C(O1)(C)C)(C)C)C(F)(F)F
Title of publication	Synthesis and crystal structures of boryl <i>ortho</i>-silylaryl tri-fluoro-methane-sulfonates.
Authors of publication	Barnå, Fredrik; Hribersek, Matic; Orthaber, Andreas; Pilarski, Lukasz T.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2024
Journal volume	80
Journal issue	Pt 2
Pages of publication	143 - 147
a	10.4316 ± 0.0007 Å
b	25.1732 ± 0.0017 Å
c	7.7756 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2041.8 ± 0.2 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.047
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.0876
Weighted residual factors for all reflections included in the refinement	0.0912
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
290337 (current)	2024-03-05	cif/ Updating files of 2023007, 2023008, 2023009 Original log message: Adding full bibliography for 2023007--2023009.cif.	2023007.cif 2023007.hkl
289077	2024-01-13	cif/ hkl/ Adding structures of 2023007, 2023008, 2023009 via cif-deposit CGI script.	2023007.cif 2023007.hkl