Crystallography Open Database

Information card for entry 1502047

1502046 << 1502047 >> 1502048

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Coordinates	1502047.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H34 B F S
Calculated formula	C30 H34 B F S
SMILES	[S+](c1c2c(cccc2ccc1)[B-](F)(c1c(C)cc(cc1C)C)c1c(C)cc(cc1C)C)(C)C
Title of publication	Nucleophilic fluorination reactions starting from aqueous fluoride ion solutions.
Authors of publication	Zhao, Haiyan; Gabbaï, François P
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	6
Pages of publication	1444 - 1446
a	9.486 ± 0.009 Å
b	26.43 ± 0.02 Å
c	20.531 ± 0.019 Å
α	90°
β	102.677 ± 0.012°
γ	90°
Cell volume	5022 ± 8 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
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	0.1286
Residual factor for significantly intense reflections	0.0731
Weighted residual factors for significantly intense reflections	0.1878
Weighted residual factors for all reflections included in the refinement	0.2132
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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