Crystallography Open Database

Information card for entry 7107807

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Coordinates	7107807.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 B2 N2
Calculated formula	C18 H22 B2 N2
SMILES	B1(C2c3c(cccc3)C(B1N(C)C)c1c2cccc1)N(C)C
Title of publication	An inorganic propellane with central B‒B bond
Authors of publication	Pospiech, Steffen; Brough, Sarah; Bolte, Michael; Lerner, Hans-Wolfram; Bettinger, Holger F.; Wagner, Matthias
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2012
Journal volume	48
Journal issue	47
Pages of publication	5886 - 5888
a	12.4867 ± 0.0007 Å
b	8.0814 ± 0.0006 Å
c	16.3838 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1653.29 ± 0.18 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0752
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.092
Weighted residual factors for all reflections included in the refinement	0.1024
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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