Crystallography Open Database

Information card for entry 4306442

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Coordinates	4306442.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H10 As F6 N3 S
Calculated formula	C14 H10 As F6 N3 S
SMILES	c1(n[s+]nc(n1)c1ccccc1)c1ccccc1.F[As](F)(F)(F)([F-])F
Title of publication	Trithiatetrazocine Cations, [RCN4S3]+; Planar Sulfur-Nitrogen 10π Aromatics
Authors of publication	Carsten Knapp; Paul G. Watson; Enno Lork; Daniel H. Friese; Rüdiger Mews; Andreas Decken
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	10618 - 10625
a	18.107 ± 0.002 Å
b	12.194 ± 0.001 Å
c	7.844 ± 0.003 Å
α	90°
β	110.77 ± 0.02°
γ	90°
Cell volume	1619.4 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0511
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.1027
Weighted residual factors for all reflections included in the refinement	0.1075
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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