Crystallography Open Database

Information card for entry 2013001

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Structure parameters

Common name	1,3,5,7-tetraselenathiocalix[4]arene
Chemical name	1,3,5,7-Tetraselena-2,4,6,8(2,5)-tetrathiophenaoctaphane
Formula	C16 H8 S4 Se4
Calculated formula	C16 H8 S4 Se4
SMILES	c12ccc(s1)[Se]c1ccc(s1)[Se]c1ccc(s1)[Se]c1ccc([Se]2)s1
Title of publication	1,3,5,7-Tetraselena-2,4,6,8(2,5)-tetrathiophenaoctaphane
Authors of publication	Kunnari, Sari M.; Oilunkaniemi, Raija; Laitinen, Risto S.; Ahlgren, Markku
Journal of publication	Acta Crystallographica Section C
Year of publication	2002
Journal volume	58
Journal issue	10
Pages of publication	o610 - o611
a	6.3186 ± 0.0013 Å
b	8.0176 ± 0.0016 Å
c	9.7493 ± 0.0019 Å
α	97.96 ± 0.03°
β	92.49 ± 0.03°
γ	92.68 ± 0.03°
Cell volume	487.98 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.041
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.087
Weighted residual factors for all reflections included in the refinement	0.091
Goodness-of-fit parameter for all reflections included in the refinement	1.156
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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