Crystallography Open Database

Information card for entry 1543067

Preview

Coordinates	1543067.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H30 B F4 N3 O2
Calculated formula	C27 H30 B F4 N3 O2
SMILES	[B](F)(F)(F)[F-].O(C)c1c2c3c4c(n(c2ccc1)CCC)ccc(N)c4[n+](CCC)c1cccc(OC)c31
Title of publication	Functionalized cationic [4]helicenes with unique tuning of absorption, fluorescence and chiroptical properties up to the far-red range
Authors of publication	Delgado, I. Hernández; Pascal, S.; Wallabregue, A.; Duwald, R.; Besnard, C.; Guénée, L.; Nançoz, C.; Vauthey, E.; Tovar, R. C.; Lunkley, J. L.; Muller, G.; Lacour, J.
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	7
Pages of publication	4685
a	7.8922 ± 0.0004 Å
b	12.0779 ± 0.0007 Å
c	13.8862 ± 0.0007 Å
α	67.02 ± 0.005°
β	84.303 ± 0.004°
γ	85.759 ± 0.004°
Cell volume	1211.69 ± 0.12 Å³
Cell temperature	180 ± 0.14 K
Ambient diffraction temperature	180 ± 0.14 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	0.0566
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.0904
Weighted residual factors for all reflections included in the refinement	0.0977
Goodness-of-fit parameter for all reflections included in the refinement	0.96
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
185110 (current)	2016-08-07	cif/ Updating files of 1543067, 1543068, 1543069, 1543070, 1543071, 1543072, 1543073, 1543074, 1543075, 1543076 Original log message: Adding full bibliography for 1543067--1543076.cif.	1543067.cif
182002	2016-04-09	cif/ Adding structures of 1543067, 1543068, 1543069, 1543070, 1543071, 1543072, 1543073, 1543074, 1543075, 1543076 via cif-deposit CGI script.	1543067.cif