Crystallography Open Database

Information card for entry 1574246

Preview

Coordinates	1574246.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H23 B N2
Calculated formula	C23 H23 B N2
SMILES	N1(B(c2c(C=N1)cccc2)c1c(c(cc(c1C)C)C)C)c1ccccc1
Title of publication	Synthetic access to organyl-substituted 1,2,3-benzodiazaborines with turn-on fluorescence activity
Authors of publication	Wüst, Leonie; Chorbacher, Johannes; Wellnitz, Tim; Nees, Samuel; Helten, Holger; Braunschweig, Holger
Journal of publication	Chemical Science
Year of publication	2025
Journal volume	16
Journal issue	17
Pages of publication	7284 - 7293
a	10.5979 ± 0.0001 Å
b	15.3284 ± 0.0002 Å
c	11.9288 ± 0.0001 Å
α	90°
β	104.056 ± 0.001°
γ	90°
Cell volume	1879.8 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0418
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.1032
Weighted residual factors for all reflections included in the refinement	0.1047
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
300580 (current)	2025-07-06	cif/ Updating files of 1574244, 1574245, 1574246, 1574247, 1574248, 1574249, 1574250, 1574251, 1574252, 1574253, 1574254, 1574255, 1574256 Original log message: Adding full bibliography for 1574244--1574256.cif.	1574246.cif
298624	2025-03-28	cif/ Adding structures of 1574244, 1574245, 1574246, 1574247, 1574248, 1574249, 1574250, 1574251, 1574252, 1574253, 1574254, 1574255, 1574256 via cif-deposit CGI script.	1574246.cif