Crystallography Open Database

Information card for entry 4131453

Preview

Coordinates	4131453.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H27
Calculated formula	C28 H27
SMILES	[C]12c3c4cccc3C(c3c1c(ccc3)C(c1c2c(C4(C)C)ccc1)(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	9.9421 ± 0.0017 Å
b	18.521 ± 0.003 Å
c	10.742 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	1978 ± 0.6 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	2
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	0.0454
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.1125
Weighted residual factors for all reflections included in the refinement	0.117
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
241651 (current)	2019-11-25	cif/ Adding structures of 4131453 via cif-deposit CGI script.	4131453.cif