Crystallography Open Database

Information card for entry 4111247

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Structure parameters

Formula	C60 H38 B2 F20 N2 S2
Calculated formula	C60 H38 B2 F20 N2 S2
SMILES	[B](c1ccc(s1)c1ccc([B](c2c(c(c(c(F)c2F)F)F)F)([n]2ccccc2)c2c(F)c(F)c(F)c(F)c2F)s1)(c1c(c(c(c(c1F)F)F)F)F)([n]1ccccc1)c1c(F)c(c(c(c1F)F)F)F.c1(cc(cc(c1)C)C)C.c1(cc(cc(c1)C)C)C
Title of publication	Electronic Communication and Negative Binding Cooperativity in Diborylated Bithiophenes
Authors of publication	Anand Sundararaman; Krishnan Venkatasubbaiah; Maria Victor; Lev N. Zakharov; Arnold L. Rheingold; Frieder Jäkle
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	16554 - 16565
a	9.073 ± 0.0001 Å
b	12.8466 ± 0.0002 Å
c	13.124 ± 0.0002 Å
α	105.513 ± 0.001°
β	100.786 ± 0.001°
γ	105.923 ± 0.001°
Cell volume	1360.24 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0521
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0994
Weighted residual factors for all reflections included in the refinement	0.1308
Goodness-of-fit parameter for all reflections included in the refinement	1.189
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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