Crystallography Open Database

Information card for entry 4134318

Preview

Coordinates	4134318.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H23 B10 N
Calculated formula	C11 H23 B10 N
SMILES	n1c(cc(cc1)C(C)(C)C)[B]1234[BH]567[CH]89%10[BH]%1125[BH]253[BH]3%121[CH]1%13%14[BH]%1523[BH]81([BH]9%115%15)[BH]7%10%14[BH]46%12%13
Title of publication	Oxidative Generation of Boron-Centered Radicals in Carboranes.
Authors of publication	Mills, Harrison A.; Martin, Joshua; Rheingold, Arnold L.; Spokoyny, Alexander M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	11.0668 ± 0.0002 Å
b	11.6755 ± 0.0002 Å
c	13.1623 ± 0.0002 Å
α	90°
β	91.092 ± 0.001°
γ	90°
Cell volume	1700.4 ± 0.05 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.048
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1213
Weighted residual factors for all reflections included in the refinement	0.1237
Goodness-of-fit parameter for all reflections included in the refinement	1.099
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
248663 (current)	2020-03-04	cif/ Adding structures of 4134318 via cif-deposit CGI script.	4134318.cif