Crystallography Open Database

Information card for entry 7127802

Preview

Coordinates	7127802.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	dDTCB
Formula	C36 H12 B2 F18 S4
Calculated formula	C36 H12 B2 F18 S4
Title of publication	Thiophene-based twisted bistricyclic aromatic ene with tricoordinate boron: a new n-type semiconductor.
Authors of publication	Adachi, Yohei; Nomura, Takanori; Tazuhara, Shion; Naito, Hiroyoshi; Ohshita, Joji
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	11
Pages of publication	1316 - 1319
a	27.083 ± 0.003 Å
b	8.0051 ± 0.001 Å
c	15.9067 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	3448.6 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0473
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.0954
Weighted residual factors for all reflections included in the refinement	0.0995
Goodness-of-fit parameter for all reflections included in the refinement	1.118
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKa
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
262513 (current)	2021-03-05	cif/ Updating files of 7127802 Original log message: Adding full bibliography for 7127802.cif.	7127802.cif
260958	2021-01-15	cif/ Adding structures of 7127802 via cif-deposit CGI script.	7127802.cif