Crystallography Open Database

Information card for entry 1549334

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Structure parameters

Formula	C43 H68 B2 N2 O
Calculated formula	C43 H68 B2 N2 O
SMILES	O1[B]2([H][B]2(C=C1C)C1N(C(C)(C)CC1(C)C)c1c(C(C)C)cccc1C(C)C)C1=[N+](C(C)(C)CC1(C)C)c1c(C(C)C)cccc1C(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	9.499 ± 0.004 Å
b	22.755 ± 0.007 Å
c	19.041 ± 0.006 Å
α	90°
β	91.58 ± 0.03°
γ	90°
Cell volume	4114 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0551
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.1026
Weighted residual factors for all reflections included in the refinement	0.1128
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1549334.cif
228630	2019-11-17	cif/ Updating files of 1549333, 1549334, 1549335, 1549336, 1549337 Original log message: Adding full bibliography for 1549333--1549337.cif.	1549334.cif
207515	2018-04-30	cif/ Adding structures of 1549333, 1549334, 1549335, 1549336, 1549337 via cif-deposit CGI script.	1549334.cif