Crystallography Open Database

Information card for entry 7712593

Preview

Coordinates	7712593.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H13 B F N O
Calculated formula	C21 H13 B F N O
SMILES	Fc1ccc2O[B]3([n]4c2c1ccc4)c1c(c2c3cccc2)cccc1
Title of publication	9-Borafluoren-9-yl and diphenylboron tetracoordinate complexes of F- and Cl-substituted 8-quinolinolato ligands: synthesis, molecular and electronic structures, fluorescence and application in OLED devices
Authors of publication	Gomes, Pedro T.; Fialho, Carina B.; Cruz, Tiago Carpinteiro; Rodrigues, Ana I.; Calhorda, Maria José; Vieira Ferreira, Luís Filipe Filipe; Pander, Piotr Henryk; Dias, Fernando B.; Morgado, Jorge; Maçanita, António L.
Journal of publication	Dalton Transactions
Year of publication	2023
a	11.2348 ± 0.0006 Å
b	14.912 ± 0.0008 Å
c	18.6487 ± 0.001 Å
α	90 ± 0.002°
β	92.236 ± 0.002°
γ	90 ± 0.002°
Cell volume	3121.9 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
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	0.2149
Residual factor for significantly intense reflections	0.1694
Weighted residual factors for significantly intense reflections	0.2759
Weighted residual factors for all reflections included in the refinement	0.2953
Goodness-of-fit parameter for all reflections included in the refinement	1.149
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
295862 (current)	2024-11-09	cif/7: Fixing Z values and formulae	7712593.cif
281822	2023-03-11	cif/ Adding structures of 7712593, 7712594, 7712595, 7712596, 7712597 via cif-deposit CGI script.	7712593.cif