Crystallography Open Database

Information card for entry 4129366

Preview

Coordinates	4129366.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H58 B2 Li2 O3
Calculated formula	C42 H58 B2 Li2 O3
Title of publication	A preorganized ditopic borane as highly efficient one- or two-electron trap.
Authors of publication	Hübner, Alexander; Kaese, Thomas; Diefenbach, Martin; Endeward, Burkhard; Bolte, Michael; Lerner, Hans-Wolfram; Holthausen, Max C.; Wagner, Matthias
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	10
Pages of publication	3705 - 3714
a	10.6874 ± 0.0007 Å
b	11.5577 ± 0.0008 Å
c	17.3663 ± 0.0012 Å
α	101.338 ± 0.005°
β	99.271 ± 0.005°
γ	106.041 ± 0.005°
Cell volume	1967.8 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0845
Residual factor for significantly intense reflections	0.0701
Weighted residual factors for significantly intense reflections	0.174
Weighted residual factors for all reflections included in the refinement	0.184
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
265216 (current)	2021-05-14	cif/4/12/93/ Removed the '_chemical_name_systematic' data item that had clearly incorrect values from entries 4129365-4129367.	4129366.cif
240094	2019-11-25	cif/ Adding structures of 4129365, 4129366, 4129367 via cif-deposit CGI script.	4129366.cif