Crystallography Open Database

Information card for entry 4111548

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Structure parameters

Formula	C35 H30 F12 N4 O P2
Calculated formula	C35 H30 F12 N4 O P2
SMILES	c1(cc(ccn1)c1cc[n+](cc1)c1ccccc1)c1cc(ccn1)c1cc[n+](cc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-].CC(=O)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Syntheses and Properties of Two-Dimensional Charged Nonlinear Optical Chromophores Incorporating Redox-Switchable cis-Tetraammineruthenium(II) Centers
Authors of publication	Benjamin J. Coe; James A. Harris; Lathe A. Jones; Bruce S. Brunschwig; Kai Song; Koen Clays; Javier Garín; Jesús Orduna; Simon J. Coles; Michael B. Hursthouse
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	4845 - 4859
a	24.1853 ± 0.0007 Å
b	10.3325 ± 0.0003 Å
c	14.445 ± 0.0002 Å
α	90°
β	110.375 ± 0.002°
γ	90°
Cell volume	3383.88 ± 0.15 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0528
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.1044
Weighted residual factors for all reflections included in the refinement	0.1124
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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