Crystallography Open Database

Information card for entry 7046111

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Structure parameters

Formula	C34.9 H64.9 Ca I1.02 O6 S0.98
Calculated formula	C34.9 H64.9 Ca I1.02 O6 S0.98
Title of publication	5-Methyl-2-thienylcalcium iodide.
Authors of publication	Koch, Alexander; Krieck, Sven; Görls, Helmar; Westerhausen, Matthias
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	36
Pages of publication	12534 - 12539
a	11.1815 ± 0.0005 Å
b	13.9528 ± 0.0007 Å
c	15.4047 ± 0.0007 Å
α	96.14 ± 0.002°
β	111.079 ± 0.002°
γ	112.909 ± 0.002°
Cell volume	1978.53 ± 0.17 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0717
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.1035
Weighted residual factors for all reflections included in the refinement	0.1128
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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