Crystallography Open Database

Information card for entry 7117009

Preview

Coordinates	7117009.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H21 F5 S2
Calculated formula	C38 H21 F5 S2
SMILES	s1c(c(c2c1c(c(c(S)c2c1ccccc1)c1ccccc1)c1ccccc1)c1c(F)c(F)c(F)c(F)c1F)c1ccccc1
Title of publication	Thiophene synthesis via 1,1-carboboration
Authors of publication	Eller, Christina; Kehr, Gerald; Daniliuc, Constantin G.; Stephan, Douglas W.; Erker, Gerhard
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2015
Journal volume	51
Journal issue	33
Pages of publication	7226 - 7229
a	45.2352 ± 0.0008 Å
b	6.6395 ± 0.0003 Å
c	22.441 ± 0.0006 Å
α	90°
β	119.467 ± 0.002°
γ	90°
Cell volume	5868 ± 0.3 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0773
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.0988
Weighted residual factors for all reflections included in the refinement	0.1141
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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