Crystallography Open Database

Information card for entry 1571440

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Coordinates	1571440.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	BrBPhoCb2
Formula	C16 H30 B21 Br
Calculated formula	C16 H30 B21 Br
Title of publication	Carborane-arene fused boracyclic analogues of polycyclic aromatic hydrocarbons accessed by intramolecular borylation.
Authors of publication	Li, Yijie; Tamizmani, Masilamani; Akram, Manjur O.; Martin, Caleb D.
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	20
Pages of publication	7568 - 7575
a	16.7926 ± 0.0007 Å
b	11.1704 ± 0.0004 Å
c	14.4378 ± 0.0006 Å
α	90°
β	101.45 ± 0.002°
γ	90°
Cell volume	2654.34 ± 0.18 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0417
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.099
Weighted residual factors for all reflections included in the refinement	0.1013
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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