Crystallography Open Database

Information card for entry 4027273

Preview

Coordinates	4027273.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4-bromophenyl-TATA
Chemical name	4,8,12-Tris(4-bromophenyl)-4,8,12-triazatriangulenium Tetrafluoroborate
Formula	C37 H21 B Br3 F4 N3
Calculated formula	C37 H21 B Br3 F4 N3
SMILES	Brc1ccc([n+]2c3cccc4n(c5c6c(n(c7cccc2c7c6c34)c2ccc(Br)cc2)ccc5)c2ccc(Br)cc2)cc1.[B](F)(F)(F)[F-]
Title of publication	Base-Assisted One-Pot Synthesis of N,N',N"-Triaryltriazatriangulenium Dyes: Enhanced Fluorescence Efficiency by Steric Constraints
Authors of publication	Peter Hammershøj; Thomas Just Sørensen; Bao-Hang Han; Bo W. Laursen
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	5606 - 5612
a	14.517 ± 0.0017 Å
b	10.943 ± 0.0018 Å
c	19.669 ± 0.0018 Å
α	90 ± 0.007°
β	101.562 ± 0.016°
γ	90 ± 0.011°
Cell volume	3061.2 ± 0.7 Å³
Cell temperature	122 ± 2 K
Ambient diffraction temperature	122 ± 2 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	0.0956
Residual factor for significantly intense reflections	0.0617
Weighted residual factors for significantly intense reflections	0.1852
Weighted residual factors for all reflections included in the refinement	0.2135
Goodness-of-fit parameter for all reflections included in the refinement	1.438
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
178451 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/72.	4027273.cif
81345	2013-04-15	cif/ Adding structures of 4027273 via cif-deposit CGI script.	4027273.cif