Crystallography Open Database

Information card for entry 1567447

Preview

Coordinates	1567447.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H26 B N3 O2
Calculated formula	C40 H26 B N3 O2
SMILES	O1[B]2(N(=Nc3[n]2cccc3)=C2c3ccccc3C=Cc3ccccc23)Oc2c(c3c1ccc1ccccc31)c1ccccc1cc2
Title of publication	Visible light activated BINOL-derived chiroptical switches based on boron integrated hydrazone complexes
Authors of publication	van Vliet, Sven; Alachouzos, Georgios; de Vries, Folkert; Pfeifer, Lukas; Feringa, Ben L.
Journal of publication	Chemical Science
Year of publication	2022
Journal volume	13
Journal issue	33
Pages of publication	9713 - 9718
a	9.9788 ± 0.0003 Å
b	15.3329 ± 0.0005 Å
c	19.7187 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3017.04 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0303
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.0691
Weighted residual factors for all reflections included in the refinement	0.0697
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
277660 (current)	2022-09-06	cif/ Updating files of 1567447, 1567448 Original log message: Adding full bibliography for 1567447--1567448.cif.	1567447.cif
277192	2022-08-11	cif/ Adding structures of 1567447, 1567448 via cif-deposit CGI script.	1567447.cif