Crystallography Open Database

Information card for entry 1549333

Preview

Coordinates	1549333.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H57 B N2 O
Calculated formula	C48 H57 B N2 O
SMILES	O(C(=C)C)B(Nc1c(cc(cc1C(c1ccccc1)c1ccccc1)C(C)(C)C)C(c1ccccc1)c1ccccc1)N1C(C)(C)CCCC1(C)C
Title of publication	Single and double activation of acetone by isolobal B[triple bond, length as m-dash]N and B[triple bond, length as m-dash]B triple bonds.
Authors of publication	Böhnke, Julian; Brückner, Tobias; Hermann, Alexander; González-Belman, Oscar F; Arrowsmith, Merle; Jiménez-Halla, J Oscar C; Braunschweig, Holger
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	24
Pages of publication	5354 - 5359
a	12.799 ± 0.002 Å
b	13.808 ± 0.002 Å
c	13.844 ± 0.002 Å
α	64.938 ± 0.004°
β	70.414 ± 0.004°
γ	66.334 ± 0.004°
Cell volume	1989.3 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0884
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.1229
Weighted residual factors for all reflections included in the refinement	0.1391
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
228630 (current)	2019-11-17	cif/ Updating files of 1549333, 1549334, 1549335, 1549336, 1549337 Original log message: Adding full bibliography for 1549333--1549337.cif.	1549333.cif
207515	2018-04-30	cif/ Adding structures of 1549333, 1549334, 1549335, 1549336, 1549337 via cif-deposit CGI script.	1549333.cif