Crystallography Open Database

Information card for entry 4126838

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Coordinates	4126838.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H22 B2 N4
Calculated formula	C30 H22 B2 N4
SMILES	[BH]12c3ccccc3[BH]([n]3c4c(cccc4)c4c(cccc4)[n]13)[n]1c3c(c4c(cccc4)[n]21)cccc3
Title of publication	A Stable Organic Neutral Diradical via Reversible Coordination.
Authors of publication	Lu, Zhenpin; Quanz, Henrik; Burghaus, Olaf; Hofmann, Jonas David; Logemann, Christian; Beeck, Sebastian; Schreiner, Peter R.; Wegner, Hermann A.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	18.8648 ± 0.0006 Å
b	8.4501 ± 0.0002 Å
c	14.5343 ± 0.0005 Å
α	90°
β	108.757 ± 0.001°
γ	90°
Cell volume	2193.86 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0652
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1219
Weighted residual factors for all reflections included in the refinement	0.1296
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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