Crystallography Open Database

Information card for entry 1570335

Preview

Coordinates	1570335.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,5-bis(difluoroboryl)-1,4-dimethylbenzene
Formula	C8 H8 B2 F4
Calculated formula	C8 H8 B2 F4
SMILES	FB(F)c1c(cc(B(F)F)c(c1)C)C
Title of publication	Rapid, iterative syntheses of unsymmetrical di- and triarylboranes from crystalline aryldifluoroboranes.
Authors of publication	Turnbull, Douglas; Légaré, Marc-André
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	48
Pages of publication	14256 - 14261
a	6.5423 ± 0.0005 Å
b	4.7676 ± 0.0003 Å
c	14.5152 ± 0.0012 Å
α	90°
β	102.811 ± 0.005°
γ	90°
Cell volume	441.47 ± 0.06 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0447
Residual factor for significantly intense reflections	0.0279
Weighted residual factors for significantly intense reflections	0.0535
Weighted residual factors for all reflections included in the refinement	0.059
Goodness-of-fit parameter for all reflections included in the refinement	1.1129
Diffraction radiation wavelength	1.3418 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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