Crystallography Open Database

Information card for entry 4123390

Preview

Coordinates	4123390.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H56 B2 N4
Calculated formula	C46 H56 B2 N4
Title of publication	Experimental assessment of the strengths of B-B triple bonds.
Authors of publication	Böhnke, Julian; Braunschweig, Holger; Constantinidis, Philipp; Dellermann, Theresa; Ewing, William C.; Fischer, Ingo; Hammond, Kai; Hupp, Florian; Mies, Jan; Schmitt, Hans-Christian; Vargas, Alfredo
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	5
Pages of publication	1766 - 1769
a	15.4116 ± 0.0015 Å
b	17.8993 ± 0.0018 Å
c	29.421 ± 0.003 Å
α	90°
β	98.755 ± 0.003°
γ	90°
Cell volume	8021.4 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0874
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1264
Weighted residual factors for all reflections included in the refinement	0.1479
Goodness-of-fit parameter for all reflections included in the refinement	0.977
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
179035 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/33.	4123390.cif
132907	2015-03-04	cif/ Updating files of 4123390 Original log message: Adding full bibliography for 4123390.cif.	4123390.cif
130602	2015-02-04	cif/ Adding structures of 4123390 via cif-deposit CGI script.	4123390.cif