Crystallography Open Database

Information card for entry 1569050

Preview

Coordinates	1569050.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H55 B N3 Na Si3
Calculated formula	C21 H55 B N3 Na Si3
SMILES	[Si](CB(C([Na]12[N](C)(CC[N]2(C)CC[N]1(C)C)C)[Si](C)(C)C)C[Si](C)(C)C)(C)(C)C
Title of publication	Sodium mediated deprotonative borylation of arenes using sterically demanding B(CH<sub>2</sub>SiMe<sub>3</sub>)<sub>3</sub>: unlocking polybasic behaviour and competing lateral borane sodiation.
Authors of publication	Tortajada, Andreu; Bole, Leonie J.; Mu, Manting; Stanford, Martin; Peñas-Defrutos, Marconi N; García-Melchor, Max; Hevia, Eva
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	24
Pages of publication	6538 - 6545
a	12.50294 ± 0.0001 Å
b	16.73895 ± 0.00015 Å
c	15.65536 ± 0.00013 Å
α	90°
β	98.9971 ± 0.0008°
γ	90°
Cell volume	3236.14 ± 0.05 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 0.1 K
Number of distinct elements	6
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	0.0577
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for significantly intense reflections	0.1415
Weighted residual factors for all reflections included in the refinement	0.1492
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
284883 (current)	2023-07-05	cif/ Updating files of 1569049, 1569050, 1569051, 1569052, 1569053, 1569054 Original log message: Adding full bibliography for 1569049--1569054.cif.	1569050.cif
283535	2023-05-06	cif/ Adding structures of 1569049, 1569050, 1569051, 1569052, 1569053, 1569054 via cif-deposit CGI script.	1569050.cif