Crystallography Open Database

Information card for entry 1559056

Preview

Coordinates	1559056.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H48 B2 N3 Se
Calculated formula	C30 H48 B2 N3 Se
SMILES	[Se](c1ccccc1)/[B](=C1\N(C(CC1(C)C)(C)C)c1c(C(C)C)cccc1C(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	9.5614 ± 0.0004 Å
b	15.9406 ± 0.0005 Å
c	19.9983 ± 0.0008 Å
α	92.415 ± 0.001°
β	90.487 ± 0.001°
γ	91.622 ± 0.001°
Cell volume	3044 ± 0.2 Å³
Cell temperature	105 ± 2 K
Ambient diffraction temperature	105 ± 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	0.0358
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0771
Weighted residual factors for all reflections included in the refinement	0.0806
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
274567 (current)	2022-04-19	cif/1: Fixing some Z values and formulae	1559056.cif
256331	2020-09-11	cif/ Adding structures of 1559051, 1559052, 1559053, 1559054, 1559055, 1559056 via cif-deposit CGI script.	1559056.cif