Crystallography Open Database

Information card for entry 7127238

Preview

Coordinates	7127238.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H20 B10
Calculated formula	C16 H20 B10
SMILES	[C]1234([C]567(C#Cc8ccccc8)[BH]891[BH]1%105[BH]5%116[BH]627[BH]273[BH]356[BH]51%11[BH]18%10[BH]492[BH]7351)c1ccccc1
Title of publication	A new type of carborane-based electron-accepting material.
Authors of publication	Lee, Sunhee; Shin, Jisu; Ko, Doo-Hyun; Han, Won-Sik
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	84
Pages of publication	12741 - 12744
a	7.2684 ± 0.0006 Å
b	10.407 ± 0.001 Å
c	12.7741 ± 0.0013 Å
α	74.227 ± 0.003°
β	81.33 ± 0.003°
γ	86.111 ± 0.003°
Cell volume	918.89 ± 0.15 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.111
Residual factor for significantly intense reflections	0.0597
Weighted residual factors for significantly intense reflections	0.1319
Weighted residual factors for all reflections included in the refinement	0.1559
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
260687 (current)	2021-01-07	cif/ Updating files of 7127238, 7127239 Original log message: Adding full bibliography for 7127238--7127239.cif.	7127238.cif
256440	2020-09-16	cif/ Adding structures of 7127238, 7127239 via cif-deposit CGI script.	7127238.cif