Crystallography Open Database

Information card for entry 1574651

Preview

Coordinates	1574651.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 B N4
Calculated formula	C18 H15 B N4
Title of publication	Hexamethylbenzene elimination enables the generation of transient, sterically unhindered multiply bonded boron species
Authors of publication	Zhang, Chonghe; Dabringhaus, Philipp; Tra, Bi Youan E.; Gilliard, Robert J.; Cummins, Christopher C.
Journal of publication	Chemical Science
Year of publication	2025
Journal volume	16
Journal issue	26
Pages of publication	11841 - 11848
a	5.7579 ± 0.0004 Å
b	15.6788 ± 0.0011 Å
c	16.3799 ± 0.0011 Å
α	90°
β	94.763 ± 0.003°
γ	90°
Cell volume	1473.62 ± 0.18 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
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	0.0722
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.0996
Weighted residual factors for all reflections included in the refinement	0.1141
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
300564 (current)	2025-07-06	cif/ Updating files of 1574650, 1574651, 1574652, 1574653, 1574654, 1574655, 1574656, 1574657 Original log message: Adding full bibliography for 1574650--1574657.cif.	1574651.cif
299726	2025-05-20	cif/ Adding structures of 1574650, 1574651, 1574652, 1574653, 1574654, 1574655, 1574656, 1574657 via cif-deposit CGI script.	1574651.cif