Crystallography Open Database

Information card for entry 1556646

Preview

Coordinates	1556646.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H71 B2 N4 P
Calculated formula	C58 H71 B2 N4 P
SMILES	[B](=[BH]=C1N(CCN1c1c(cccc1CC)CC)c1c(cccc1CC)CC)(P(c1ccccc1)c1ccccc1)=C1N(CCN1c1c(cccc1CC)CC)c1c(cccc1CC)CC
Title of publication	Hydrophosphination of boron‒boron multiple bonds
Authors of publication	Stennett, Tom E.; Jayaraman, Arumugam; Brückner, Tobias; Schneider, Lea; Braunschweig, Holger
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	5
Pages of publication	1335 - 1341
a	11.3635 ± 0.0004 Å
b	13.09 ± 0.0005 Å
c	19.2394 ± 0.0006 Å
α	89.968 ± 0.001°
β	76.353 ± 0.001°
γ	70.181 ± 0.001°
Cell volume	2606.41 ± 0.16 Å³
Cell temperature	107 ± 2 K
Ambient diffraction temperature	107 ± 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	0.066
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.1174
Weighted residual factors for all reflections included in the refinement	0.127
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
257306 (current)	2020-10-06	cif/ Updating files of 1556642, 1556643, 1556644, 1556645, 1556646 Original log message: Adding full bibliography for 1556642--1556646.cif.	1556646.cif
248878	2020-03-05	cif/ Updating files of 1556642, 1556643, 1556644, 1556645, 1556646 Original log message: Adding full bibliography for 1556642--1556646.cif.	1556646.cif
245362	2019-12-19	cif/ Adding structures of 1556642, 1556643, 1556644, 1556645, 1556646 via cif-deposit CGI script.	1556646.cif