Crystallography Open Database

Information card for entry 7009663

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Coordinates	7009663.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3 H9 Br2 I S
Calculated formula	C3 H9 Br2 I 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	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	14
Pages of publication	2449
a	15.057 ± 0.0008 Å
b	9.7571 ± 0.0005 Å
c	14.9825 ± 0.0008 Å
α	90°
β	115.99°
γ	90°
Cell volume	1978.52 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0571
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for all reflections	0.0994
Weighted residual factors for significantly intense reflections	0.0913
Goodness-of-fit parameter for all reflections	0.998
Goodness-of-fit parameter for significantly intense reflections	1.063
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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