Crystallography Open Database

Information card for entry 1556645

Preview

Coordinates	1556645.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H55 B2 Br N2 P2
Calculated formula	C40 H55 B2 Br N2 P2
SMILES	[Br-].[B@]12([P](c3ccccc3)([B@H]2[P](C2CCCCC2)(Cc2ccccc12)C1CCCCC1)c1ccccc1)c1n(C(C)C)cc[n+]1C(C)C.[Br-].[B@@]12([P](c3ccccc3)([B@@H]2[P](C2CCCCC2)(Cc2ccccc12)C1CCCCC1)c1ccccc1)c1n(C(C)C)cc[n+]1C(C)C
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	28.3736 ± 0.0016 Å
b	57.198 ± 0.003 Å
c	10.0055 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	16238.1 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0483
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0701
Weighted residual factors for all reflections included in the refinement	0.0752
Goodness-of-fit parameter for all reflections included in the refinement	0.974
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.	1556645.cif
248878	2020-03-05	cif/ Updating files of 1556642, 1556643, 1556644, 1556645, 1556646 Original log message: Adding full bibliography for 1556642--1556646.cif.	1556645.cif
245362	2019-12-19	cif/ Adding structures of 1556642, 1556643, 1556644, 1556645, 1556646 via cif-deposit CGI script.	1556645.cif