Crystallography Open Database

Information card for entry 1549337

Preview

Coordinates	1549337.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H51 B N2
Calculated formula	C45 H51 B N2
SMILES	c1(N=BN2C(CCCC2(C)C)(C)C)c(cc(cc1C(c1ccccc1)c1ccccc1)C(C)(C)C)C(c1ccccc1)c1ccccc1
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	12.303 ± 0.005 Å
b	12.532 ± 0.003 Å
c	24.192 ± 0.017 Å
α	90°
β	100.95 ± 0.04°
γ	90°
Cell volume	3662 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.1478
Residual factor for significantly intense reflections	0.0647
Weighted residual factors for significantly intense reflections	0.1169
Weighted residual factors for all reflections included in the refinement	0.1431
Goodness-of-fit parameter for all reflections included in the refinement	0.994
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.	1549337.cif
207515	2018-04-30	cif/ Adding structures of 1549333, 1549334, 1549335, 1549336, 1549337 via cif-deposit CGI script.	1549337.cif