Crystallography Open Database

Information card for entry 7009662

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Coordinates	7009662.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3 H9 I5 S
Calculated formula	C3 I5 S
Title of publication	A vibrational spectroscopic, structural and quantum chemical study of the triiodide ion
Authors of publication	Svensson, Per H.; Kloo, Lars
Journal of publication	Dalton (2000)
Year of publication	2000
Journal issue	14
Pages of publication	2449 - 2455
a	15.841 ± 0.002 Å
b	9.3342 ± 0.0011 Å
c	9.363 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1384.4 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	40
Hermann-Mauguin space group symbol	A m a 2
Hall space group symbol	A 2 -2a
Residual factor for all reflections	0.0464
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for all reflections	0.1168
Weighted residual factors for significantly intense reflections	0.116
Goodness-of-fit parameter for all reflections	1.202
Goodness-of-fit parameter for significantly intense reflections	1.2
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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