Crystallography Open Database

Information card for entry 4000289

Preview

Coordinates	4000289.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H4 Br0.52 I0.77 S2 Se4
Calculated formula	C7 H4 I1.12 S2 Se4
SMILES	C1=C[Se]C(=C2[Se]C3=C(SCS3)[Se]2)[Se]1.I[I-]I
Journal of publication	Chemistry of Materials
Year of publication	2003
a	4.026 ± 0.008 Å
b	12.515 ± 0.002 Å
c	25.315 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1275 ± 1 Å³
Cell temperature	296.2 K
Number of distinct elements	6
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	0.0314
Weighted residual factors for all reflections included in the refinement	0.0449
Goodness-of-fit parameter for all reflections included in the refinement	1.169
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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