Crystallography Open Database

Information card for entry 4027272

Preview

Coordinates	4027272.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Phenyl-TATA
Chemical name	4,8,12-Triphenyl-4,8,12-triazatriangulenium Tetrafluoroborate
Formula	C37 H24 B F4 N3
Calculated formula	C37 H24 B F4 N3
SMILES	[B](F)(F)(F)[F-].[n+]1(c2c3c4c5c1cccc5n(c1c4c(n(c3ccc2)c2ccccc2)ccc1)c1ccccc1)c1ccccc1
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	14.752 ± 0.004 Å
b	10.622 ± 0.006 Å
c	18.402 ± 0.007 Å
α	90 ± 0.05°
β	99.04 ± 0.02°
γ	90 ± 0.03°
Cell volume	2848 ± 2 Å³
Cell temperature	122 ± 2 K
Ambient diffraction temperature	122 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0867
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.1463
Weighted residual factors for all reflections included in the refinement	0.1704
Goodness-of-fit parameter for all reflections included in the refinement	1.18
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.	4027272.cif
81344	2013-04-15	cif/ Adding structures of 4027272 via cif-deposit CGI script.	4027272.cif