Crystallography Open Database

Information card for entry 4333939

Preview

Coordinates	4333939.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H11 F N3 S4
Calculated formula	C10 H11 F N3 S4
SMILES	S1SN=C2C1=C(F)C1SS[N]C=1N2CCCCC
Title of publication	Bisdithiazolyl Radical Spin Ladders
Authors of publication	Kristina Lekin; Joanne W. L. Wong; Stephen M. Winter; Aaron Mailman; Paul A. Dube; Richard T. Oakley
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	2188 - 2198
a	20.4143 ± 0.001 Å
b	4.6091 ± 0.0003 Å
c	17.0345 ± 0.0009 Å
α	90°
β	123.858 ± 0.002°
γ	90°
Cell volume	1331 ± 0.13 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.0681
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1134
Weighted residual factors for all reflections included in the refinement	0.1256
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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