Crystallography Open Database

Information card for entry 4131454

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Coordinates	4131454.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H34 B
Calculated formula	C37 H34 B
SMILES	c12B3c4c5cccc4C(c2ccc2c1[C]1c4c(C(c6c1c3c(C5(C)C)cc6)(C)C)cccc4C2(C)C)(C)C
Title of publication	Boron-Stabilized Planar Neutral π-Radicals with Well-Balanced Ambipolar Charge-Transport Properties.
Authors of publication	Kushida, Tomokatsu; Shirai, Shusuke; Ando, Naoki; Okamoto, Toshihiro; Ishii, Hiroyuki; Matsui, Hiroyuki; Yamagishi, Masakazu; Uemura, Takafumi; Tsurumi, Junto; Watanabe, Shun; Takeya, Jun; Yamaguchi, Shigehiro
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	41
Pages of publication	14336 - 14339
a	11.072 ± 0.003 Å
b	10.956 ± 0.003 Å
c	11.177 ± 0.003 Å
α	90°
β	94.804 ± 0.008°
γ	90°
Cell volume	1351.1 ± 0.6 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0832
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0743
Weighted residual factors for all reflections included in the refinement	0.0842
Goodness-of-fit parameter for all reflections included in the refinement	0.815
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKa
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
241652 (current)	2019-11-25	cif/ Adding structures of 4131454 via cif-deposit CGI script.	4131454.cif