Crystallography Open Database

Information card for entry 1574016

Preview

Coordinates	1574016.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H42 B N S
Calculated formula	C29 H42 B N S
SMILES	[S-]B(C1=[N+](c2c(cccc2C(C)C)C(C)C)C(CC1(C)C)(C)C)c1c(C)cc(cc1C)C
Title of publication	Harnessing transient CAAC-stabilized mesitylborylenes for chalcogen activation.
Authors of publication	Michel, Maximilian; Endres, Lukas; Fantuzzi, Felipe; Krummenacher, Ivo; Braunschweig, Holger
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	13
Pages of publication	5632 - 5639
a	18.006 ± 0.0001 Å
b	8.4637 ± 0.0001 Å
c	17.399 ± 0.0001 Å
α	90°
β	93.337 ± 0.001°
γ	90°
Cell volume	2647.07 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0406
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0994
Weighted residual factors for all reflections included in the refinement	0.1016
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Diffraction radiation X-ray symbol	K-L~2,3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
298805 (current)	2025-04-05	cif/ Updating files of 1574010, 1574011, 1574012, 1574013, 1574014, 1574015, 1574016, 1574017, 1574018, 1574019 Original log message: Adding full bibliography for 1574010--1574019.cif.	1574016.cif
297909	2025-02-28	cif/ Adding structures of 1574010, 1574011, 1574012, 1574013, 1574014, 1574015, 1574016, 1574017, 1574018, 1574019 via cif-deposit CGI script.	1574016.cif