Crystallography Open Database

Information card for entry 7246564

Preview

Coordinates	7246564.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H18 B F3 N2 S
Calculated formula	C19 H18 B F3 N2 S
SMILES	c1(c(c2C=c3c(cc([n]3[B](F)(F)n2c1C)C)C)C)Sc1ccc(cc1)F
Title of publication	A new green-to-blue upconversion system with efficient photoredox catalytic properties.
Authors of publication	Castellanos-Soriano, Jorge; Zähringer, Till J B; Herrera-Luna, Jorge C; Jiménez, M Consuelo; Kerzig, Christoph; Pérez-Ruiz, Raúl
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2023
Journal volume	25
Journal issue	17
Pages of publication	12041 - 12049
a	7.3747 ± 0.0004 Å
b	8.7258 ± 0.0004 Å
c	13.7648 ± 0.0007 Å
α	80.5679 ± 0.0015°
β	82.5851 ± 0.0015°
γ	86.1805 ± 0.0015°
Cell volume	865.55 ± 0.08 Å³
Cell temperature	250 ± 2 K
Ambient diffraction temperature	250 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0442
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0986
Weighted residual factors for all reflections included in the refinement	0.104
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation probe	x-ray
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
283497 (current)	2023-05-05	cif/ Updating files of 7246564, 7246565 Original log message: Adding full bibliography for 7246564--7246565.cif.	7246564.cif
282447	2023-04-06	cif/ Adding structures of 7246564, 7246565 via cif-deposit CGI script.	7246564.cif