Crystallography Open Database

Information card for entry 1559055

Preview

Coordinates	1559055.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H53 B2 N5
Calculated formula	C31 H53 B2 N5
SMILES	[n]1(ccc(N(C)C)cc1)/[B](=C/1N(c2c(C(C)C)cccc2C(C)C)C(CC1(C)C)(C)C)B(N(C)C)N(C)C
Title of publication	Phosphinoborylenes as stable sources of fleeting borylenes
Authors of publication	Pranckevicius, Conor; Weber, Marco; Krummenacher, Ivo; Phukan, Ashwini K.; Braunschweig, Holger
Journal of publication	Chemical Science
Year of publication	2020
a	12.0336 ± 0.0007 Å
b	16.4117 ± 0.0007 Å
c	16.9907 ± 0.0009 Å
α	90°
β	109.529 ± 0.004°
γ	90°
Cell volume	3162.5 ± 0.3 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	0.1034
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.108
Weighted residual factors for all reflections included in the refinement	0.1315
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
276143 (current)	2022-06-22	cif/1 Fixing Z values and formulae	1559055.cif
256331	2020-09-11	cif/ Adding structures of 1559051, 1559052, 1559053, 1559054, 1559055, 1559056 via cif-deposit CGI script.	1559055.cif