Crystallography Open Database

Information card for entry 7117270

Preview

Coordinates	7117270.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	triiodomesitylene
Formula	C9 H9 I3
Calculated formula	C9 H9 I3
SMILES	Ic1c(C)c(I)c(C)c(I)c1C
Title of publication	A thermal expansion investigation of the melting point anomaly in trihalomesitylenes
Authors of publication	Viswanadha G. Saraswatula; Binoy K. Saha
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	9829
a	7.9431 ± 0.0004 Å
b	9.5681 ± 0.0006 Å
c	9.5753 ± 0.0005 Å
α	60.225 ± 0.006°
β	66.662 ± 0.005°
γ	85.52 ± 0.004°
Cell volume	573.51 ± 0.07 Å³
Cell temperature	154 ± 2 K
Ambient diffraction temperature	154 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0343
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.0676
Weighted residual factors for all reflections included in the refinement	0.0693
Goodness-of-fit parameter for all reflections included in the refinement	1.126
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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