Crystallography Open Database

Information card for entry 7117269

Preview

Coordinates	7117269.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	7.9189 ± 0.0005 Å
b	9.5531 ± 0.0006 Å
c	9.5594 ± 0.0006 Å
α	60.255 ± 0.006°
β	66.67 ± 0.006°
γ	85.526 ± 0.005°
Cell volume	570.15 ± 0.08 Å³
Cell temperature	118 ± 2 K
Ambient diffraction temperature	118 ± 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	0.0355
Residual factor for significantly intense reflections	0.0301
Weighted residual factors for significantly intense reflections	0.0625
Weighted residual factors for all reflections included in the refinement	0.0642
Goodness-of-fit parameter for all reflections included in the refinement	1.103
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7117269.html