Crystallography Open Database

Information card for entry 4000448

Preview

Coordinates	4000448.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14 F6 N3 P
Calculated formula	C16 H14 F6 N3 P
SMILES	[F-][P](F)(F)(F)(F)F.C[n+]1ccc(cc1)/N=N/c1ccc2c1ccccc2
Title of publication	On the donating strength of azulene in various azulen-1-yl substituted cationic dyes: application in nonlinear optics
Authors of publication	Liliana Cristian; Isabelle Sasaki; Pascal G. Lacroix; Bruno Donnadieu; Inge Asselberghs; Koen Clays; Alexandru C. Razus
Journal of publication	Chemistry of Materials
Year of publication	2004
a	11.355 ± 0.002 Å
b	9.388 ± 0.002 Å
c	15.734 ± 0.003 Å
α	90°
β	105.45 ± 0.03°
γ	90°
Cell volume	1616.6 ± 0.5 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	5
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	0.08
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0727
Weighted residual factors for all reflections included in the refinement	0.0841
Goodness-of-fit parameter for all reflections included in the refinement	0.912
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

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