Crystallography Open Database

Information card for entry 4081812

Preview

Coordinates	4081812.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H24 B2
Calculated formula	C36 H24 B2
SMILES	B1(c2c(cccc2)c2c1cccc2)c1c(cccc1)c1c(B2c3c(cccc3)c3c2cccc3)cccc1
Title of publication	High-Temperature Reactivity of the Strongly Electrophilic Pristine 9H-9-Borafluorene
Authors of publication	Hübner, Alexander; Diehl, Andreas M.; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	22
Pages of publication	6827
a	17.689 ± 0.002 Å
b	18.302 ± 0.002 Å
c	8.0223 ± 0.0013 Å
α	90°
β	104.653 ± 0.012°
γ	90°
Cell volume	2512.7 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
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	0.1128
Residual factor for significantly intense reflections	0.0677
Weighted residual factors for significantly intense reflections	0.1538
Weighted residual factors for all reflections included in the refinement	0.1752
Goodness-of-fit parameter for all reflections included in the refinement	0.907
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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