Crystallography Open Database

Information card for entry 4130325

Preview

Coordinates	4130325.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H90 B2 Li2 O5
Calculated formula	C60 H90 B2 Li2 O5
Title of publication	Forming B-B Bonds by the Controlled Reduction of a Tetraaryl-diborane(6).
Authors of publication	Kaese, Thomas; Hübner, Alexander; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	19
Pages of publication	6224 - 6233
a	26.7566 ± 0.001 Å
b	10.14 ± 0.0003 Å
c	20.7717 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	5635.6 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0733
Residual factor for significantly intense reflections	0.058
Weighted residual factors for significantly intense reflections	0.1413
Weighted residual factors for all reflections included in the refinement	0.1494
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
265214 (current)	2021-05-14	cif/4/13/03/ Removed the '_chemical_name_systematic' data item that had clearly incorrect values from entries 4130324-4130329.	4130325.cif
240801	2019-11-25	cif/ Adding structures of 4130323, 4130324, 4130325, 4130326, 4130327, 4130328, 4130329 via cif-deposit CGI script.	4130325.cif