Crystallography Open Database

Information card for entry 4000236

Preview

Coordinates	4000236.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H4 I1.22 S4 Se2
Calculated formula	C7 H4 I1.22 S4 Se2
SMILES	C1=CSC(=C2[Se]C3=C(SCS3)[Se]2)S1.I[I-]I
Journal of publication	Chemistry of Materials
Year of publication	2003
a	3.9645 ± 0.0009 Å
b	12.421 ± 0.002 Å
c	25.463 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1253 ± 1 Å³
Cell temperature	298.2 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for all reflections included in the refinement	0.0455
Goodness-of-fit parameter for all reflections included in the refinement	1.814
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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