Crystallography Open Database

Information card for entry 4515110

Preview

Coordinates	4515110.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	9-[3'-(trifluoroborato)phenyl)]-10-(4"-octyloxyphenyl)acridinium
Formula	C33 H33 B F3 N O
Calculated formula	C33 H33 B F3 N O
SMILES	c1cc(OCCCCCCCC)ccc1[n+]1c2c(c(c3cc([B](F)(F)F)ccc3)c3ccccc13)cccc2
Title of publication	Cationic and Betaine-Type Boronated Acridinium Dyes: Synthesis, Characterization, and Photocatalytic Activity.
Authors of publication	Durka, Krzysztof; Urban, Mateusz; Dąbrowski, Marek; Jankowski, Piotr; Kliś, Tomasz; Luliński, Sergiusz
Journal of publication	ACS omega
Year of publication	2019
Journal volume	4
Journal issue	2
Pages of publication	2482 - 2492
a	24.128 ± 0.0006 Å
b	20.9554 ± 0.0005 Å
c	21.3904 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	10815.2 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.99 ± 0.1 K
Number of distinct elements	6
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0425
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.105
Weighted residual factors for all reflections included in the refinement	0.1081
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
266814 (current)	2021-06-30	cif/4/51/51/ Fixing non-ASCII symbols in systematic chemical name.	4515110.cif
220227	2019-10-28	cif/ Adding structures of 4515110 via cif-deposit CGI script.	4515110.cif