Crystallography Open Database

Information card for entry 2103937

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Structure parameters

Chemical name	[2,2'-Bis-1,3-dithiole][9-dicyanomethylene-4,5,7- trinitro-fluorene-2-carboxylic acid methyl ester]
Formula	C24 H11 N5 O8 S4
Calculated formula	C24 H11 N5 O8 S4
SMILES	c1c2c(c3c(cc(cc3C2=C(C#N)C#N)N(=O)=O)N(=O)=O)c(cc1C(=O)OC)N(=O)=O.S1C=CSC1=C1SC=CS1
Title of publication	Structure and degree of charge transfer of two polymorphs of a 1:1 molecular complex: [2,2'-bis-1,3-dithiole][9-dicyanomethylene-4,5,7-trinitrofluorene-2-carboxylic acid methyl ester] (TTF-MeDC2TNF)
Authors of publication	Salmerón-Valverde, Amparo; Bernès, Sylvain; Robles-Martínez, Juan Gerardo
Journal of publication	Acta Crystallographica Section B
Year of publication	2003
Journal volume	59
Journal issue	4
Pages of publication	505 - 511
a	6.7816 ± 0.0017 Å
b	30.572 ± 0.004 Å
c	12.4381 ± 0.0013 Å
α	90°
β	94.304 ± 0.011°
γ	90°
Cell volume	2571.5 ± 0.8 Å³
Cell temperature	296 ± 1 K
Ambient diffraction temperature	296 ± 1 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	0.1008
Residual factor for significantly intense reflections	0.0652
Weighted residual factors for significantly intense reflections	0.1511
Weighted residual factors for all reflections included in the refinement	0.1693
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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