Crystallography Open Database

Information card for entry 4086739

Preview

Coordinates	4086739.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H10 B F9
Calculated formula	C21 H10 B F9
SMILES	B1(c2c(cccc2)c2c1cccc2)c1c(cc(cc1C(F)(F)F)C(F)(F)F)C(F)(F)F
Title of publication	Substituent Effects on the Properties of Borafluorenes
Authors of publication	Smith, Mallory F.; Cassidy, S. Joel; Adams, Ian A.; Vasiliu, Monica; Gerlach, Deidra L.; Dixon, David A.; Rupar, Paul A.
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	18
Pages of publication	3182
a	13.8383 ± 0.0007 Å
b	33.677 ± 0.0017 Å
c	8.1729 ± 0.0004 Å
α	90°
β	94.676 ± 0.003°
γ	90°
Cell volume	3796.2 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0594
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.0951
Weighted residual factors for all reflections included in the refinement	0.1109
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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